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3-[[5-chloro-2-[[7-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

HCID 178486451
NotesReactions

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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cc2c(cc1Nc1ncc(Cl)c(NC3C4C=CC(C4)C3C(N)=O)n1)CCN(CC(=O)N1CCN(C)CC1)CC2
InChIKey
MPQNUODALJGHHG-UHFFFAOYSA-N
Molecular formula
C30H39ClN8O3
Average molar mass
595.1 g/mol
Monoisotopic mass
594.2833648

Names & identifiers

IUPAC
3-[[5-chloro-2-[[7-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

Database identifiers

PubChem CID
77255993

Properties

Computed structural propertiesFilling in

XLogP
3
Topological polar surface area
129 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
8
Heavy atoms
42
Formal charge
0
Complexity
996

Related reactions

1 records
New reaction record
HRID 117555 reaction equation
HRID 117555As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes