N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C27H30ClN5O4 — CID 118401916

IUPACN-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1
InChIInChI=1S/C27H30ClN5O4/c1-3-23(34)32-12-5-4-6-19(15-32)33-25-21(7-8-22(24(25)28)37-20-10-13-36-16-20)30-27(33)31-26(35)18-9-11-29-17(2)14-18/h3,7-9,11,14,19-20H,1,4-6,10,12-13,15-16H2,2H3,(H,30,31,35)/t19-,20?/m1/s1
InChIKeyKPBVMGGPJFCMIM-FIWHBWSRSA-N
MW524.02 g/mol
LogP4.55
Rot. Bonds6

About N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 118401916) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
PubChem CID118401916
Molecular FormulaC27H30ClN5O4
Molecular Weight524.02 g/mol
Exact Mass523.20
IUPAC NameN-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1
InChIInChI=1S/C27H30ClN5O4/c1-3-23(34)32-12-5-4-6-19(15-32)33-25-21(7-8-22(24(25)28)37-20-10-13-36-16-20)30-27(33)31-26(35)18-9-11-29-17(2)14-18/h3,7-9,11,14,19-20H,1,4-6,10,12-13,15-16H2,2H3,(H,30,31,35)/t19-,20?/m1/s1
InChIKeyKPBVMGGPJFCMIM-FIWHBWSRSA-N
XLogP4.55
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 118401916) is N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
The InChIKey is KPBVMGGPJFCMIM-FIWHBWSRSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-3-23(34)32-12-5-4-6-19(15-32)33-25-21(7-8-22(24(25)28)37-20-10-13-36-16-20)30-27(33)31-26(35)18-9-11-29-17(2)14-18/h3,7-9,11,14,19-20H,1,4-6,10,12-13,15-16H2,2H3,(H,30,31,35)/t19-,20?/m1/s1.
What are the key properties of N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?
N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 524.02 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 118401916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).