N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide

C21H18N4O — CID 166212126

IUPACN-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide
SMILESO=C(NCc1nc2ccccc2n1C1CC1)c1cncc2ccccc12
InChIInChI=1S/C21H18N4O/c26-21(17-12-22-11-14-5-1-2-6-16(14)17)23-13-20-24-18-7-3-4-8-19(18)25(20)15-9-10-15/h1-8,11-12,15H,9-10,13H2,(H,23,26)
InChIKeyXXYZCNRPNMVMNF-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.85
Rot. Bonds4

About N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide

N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide (PubChem CID 166212126) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide
PubChem CID166212126
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC NameN-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide
SMILESO=C(NCc1nc2ccccc2n1C1CC1)c1cncc2ccccc12
InChIInChI=1S/C21H18N4O/c26-21(17-12-22-11-14-5-1-2-6-16(14)17)23-13-20-24-18-7-3-4-8-19(18)25(20)15-9-10-15/h1-8,11-12,15H,9-10,13H2,(H,23,26)
InChIKeyXXYZCNRPNMVMNF-UHFFFAOYSA-N
XLogP3.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 110712108
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 136530963
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154793757
2-chloro-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]acetamide;hydrochloride
CID 146089283
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 110712126
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-(4-fluorophenyl)acetamide
CID 110712099
1-[(1-cyclopropylbenzimidazol-2-yl)methyl]-3-propylurea
CID 110747246
1-(1-cyclopropylbenzimidazol-2-yl)-N-methylmethanamine
CID 43142730
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 110712110
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-(2-fluorophenoxy)acetamide
CID 110712137
3-(aminomethyl)-N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 167772045
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyrido[2,3-b]pyrazin-6-amine
CID 133466685

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide?
The IUPAC name of N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide (CID 166212126) is N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide is O=C(NCc1nc2ccccc2n1C1CC1)c1cncc2ccccc12.
What is the InChIKey of N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide?
The InChIKey is XXYZCNRPNMVMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c26-21(17-12-22-11-14-5-1-2-6-16(14)17)23-13-20-24-18-7-3-4-8-19(18)25(20)15-9-10-15/h1-8,11-12,15H,9-10,13H2,(H,23,26).
What are the key properties of N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide?
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylbenzimidazol-2-yl)methyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 166212126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).