4-{3-[2-Methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenoxy]-propyl}-piperidine-1-carboxylic Acid Tert-butyl Ester

HCID 136128440

Notes Reactions

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Basic information

Standard SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1OCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: DLRFOOFUXUATIC-UHFFFAOYSA-N
Molecular formula: C32H41N5O4
Average molar mass: 559.7 g/mol

Names & identifiers

Preferred name: 4-{3-[2-Methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenoxy]-propyl}-piperidine-1-carboxylic Acid Tert-butyl Ester
IUPAC: tert-butyl 4-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenoxy]propyl]piperidine-1-carboxylate

Names & synonyms

SCHEMBL2130321DLRFOOFUXUATIC-UHFFFAOYSA-N4-{3-[2-Methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenoxy]-propyl}-piperidine-1-carboxylic Acid Tert-butyl Ester

Database identifiers

PubChem CID: 136128440

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 88.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 41
Formal charge: 0
Complexity: 888

Related reactions

4 records

New reaction record

HRID 92186As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 220898As productuspto-grants-2012_06

HRID 220899As reactantuspto-grants-2012_06

HRID 2311129As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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