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4-(2-amino-7-chloroquinolin-4-yl)-N-(1-formyl-2-oxoazepan-3-yl)piperazine-1-carboxamide (HCID 21101549)|Huagongshe
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Compound
4-(2-amino-7-chloroquinolin-4-yl)-N-(1-formyl-2-oxoazepan-3-yl)piperazine-1-carboxamide
HCID
21101549
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Basic information
Names & identifiers
Properties
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Compound notes
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Basic information
Standard SMILES
Nc1cc(N2CCN(C(=O)NC3CCCCN(C=O)C3=O)CC2)c2ccc(Cl)cc2n1
InChIKey
DBTPNURWPLIDAK-UHFFFAOYSA-N
Molecular formula
C21H25ClN6O3
Average molar mass
444.9 g/mol
Monoisotopic mass
444.1676664
Names & identifiers
Preferred name
4-(2-amino-7-chloroquinolin-4-yl)-N-(1-formyl-2-oxoazepan-3-yl)piperazine-1-carboxamide
IUPAC
4-(2-amino-7-chloroquinolin-4-yl)-N-(1-formyl-2-oxoazepan-3-yl)piperazine-1-carboxamide
Database identifiers
PubChem CID
21101549
Properties
Computed structural properties
XLogP
1.9
Topological polar surface area
112 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
2
Heavy atoms
31
Formal charge
0
Complexity
674
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Related reactions
1 records
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As reactant
As product
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As solvent
HRID
195160
As product
Training data from https://doi.org/10.1039/C8SC04228D (6/10)
Compound notes
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