4-[2-Methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenoxy]-butyric Acid Tert-butyl Ester

HCID 136128396

Basic information

Standard SMILES
Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1OCCCC(=O)OC(C)(C)C
InChIKey
NRDATDAAYLONSS-UHFFFAOYSA-N
Molecular formula
C27H32N4O4
Average molar mass
476.6 g/mol
Monoisotopic mass
476.24235551

Names & identifiers

Preferred name
4-[2-Methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenoxy]-butyric Acid Tert-butyl Ester
IUPAC
tert-butyl 4-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenoxy]butanoate

Names & synonyms

SCHEMBL2128740NRDATDAAYLONSS-UHFFFAOYSA-N4-[2-Methyl-4-(3-methyl-4,10-dihydro-3H-2,3,4,9-tetraaza-benzo[f]azulene-9-carbonyl)-phenoxy]-butyric Acid Tert-butyl Ester

Database identifiers

PubChem CID
136128396

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
85.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
8
Heavy atoms
35

Related reactions

4 records

Compound notes

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