2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide

C25H27ClN6O — CID 138724496

IUPAC2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide
SMILESNc1ncc2ccc(Cl)cc2c1-c1nc2ccc(C(=O)NCCCN3CCCCC3)cc2[nH]1
InChIInChI=1S/C25H27ClN6O/c26-18-7-5-17-15-29-23(27)22(19(17)14-18)24-30-20-8-6-16(13-21(20)31-24)25(33)28-9-4-12-32-10-2-1-3-11-32/h5-8,13-15H,1-4,9-12H2,(H2,27,29)(H,28,33)(H,30,31)
InChIKeyJQJJOICPTCGRON-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.62
Rot. Bonds6

About 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide

2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide (PubChem CID 138724496) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide
PubChem CID138724496
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide
SMILESNc1ncc2ccc(Cl)cc2c1-c1nc2ccc(C(=O)NCCCN3CCCCC3)cc2[nH]1
InChIInChI=1S/C25H27ClN6O/c26-18-7-5-17-15-29-23(27)22(19(17)14-18)24-30-20-8-6-16(13-21(20)31-24)25(33)28-9-4-12-32-10-2-1-3-11-32/h5-8,13-15H,1-4,9-12H2,(H2,27,29)(H,28,33)(H,30,31)
InChIKeyJQJJOICPTCGRON-UHFFFAOYSA-N
XLogP4.62
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-imino-9-methyldec-9-en-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-iminooctan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-7-pyridin-4-yloct-7-en-1-one;2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide
CID 159168878
2-(1H-indazol-3-yl)-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 135750617
4-amino-3-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 62682209
2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 138618137
tert-butyl 4-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propyl]piperazine-1-carboxylate
CID 134276863
3-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 21111121
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 138649285
2-(2,6-dichlorophenyl)-N-[2-(2,6-dichlorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 66965604
4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 138724568
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128
2,5-dichloro-N-(5-piperidin-1-ylpentyl)benzamide
CID 110440779

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide (CID 138724496) is 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide is Nc1ncc2ccc(Cl)cc2c1-c1nc2ccc(C(=O)NCCCN3CCCCC3)cc2[nH]1.
What is the InChIKey of 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is JQJJOICPTCGRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c26-18-7-5-17-15-29-23(27)22(19(17)14-18)24-30-20-8-6-16(13-21(20)31-24)25(33)28-9-4-12-32-10-2-1-3-11-32/h5-8,13-15H,1-4,9-12H2,(H2,27,29)(H,28,33)(H,30,31).
What are the key properties of 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide?
2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 462.99 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-chloroisoquinolin-4-yl)-N-(3-piperidin-1-ylpropyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138724496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).