2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide

C27H33ClN6O3 — CID 118223624

IUPAC2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)cc(Cl)n1
InChIInChI=1S/C27H33ClN6O3/c1-18-9-7-11-21-25(18)34(20-10-5-6-14-33(17-20)24(35)12-8-13-32(2)3)27(29-21)31-26(36)19-15-22(28)30-23(16-19)37-4/h7-9,11-12,15-16,20H,5-6,10,13-14,17H2,1-4H3,(H,29,31,36)/b12-8+/t20-/m1/s1
InChIKeyPWIYPRPUGZDXNO-GPVYEGESSA-N
MW525.05 g/mol
LogP4.33
Rot. Bonds7

About 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide

2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide (PubChem CID 118223624) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide
PubChem CID118223624
Molecular FormulaC27H33ClN6O3
Molecular Weight525.05 g/mol
Exact Mass524.23
IUPAC Name2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)cc(Cl)n1
InChIInChI=1S/C27H33ClN6O3/c1-18-9-7-11-21-25(18)34(20-10-5-6-14-33(17-20)24(35)12-8-13-32(2)3)27(29-21)31-26(36)19-15-22(28)30-23(16-19)37-4/h7-9,11-12,15-16,20H,5-6,10,13-14,17H2,1-4H3,(H,29,31,36)/b12-8+/t20-/m1/s1
InChIKeyPWIYPRPUGZDXNO-GPVYEGESSA-N
XLogP4.33
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide (CID 118223624) is 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide is COc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)cc(Cl)n1.
What is the InChIKey of 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide?
The InChIKey is PWIYPRPUGZDXNO-GPVYEGESSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-18-9-7-11-21-25(18)34(20-10-5-6-14-33(17-20)24(35)12-8-13-32(2)3)27(29-21)31-26(36)19-15-22(28)30-23(16-19)37-4/h7-9,11-12,15-16,20H,5-6,10,13-14,17H2,1-4H3,(H,29,31,36)/b12-8+/t20-/m1/s1.
What are the key properties of 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide?
2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methoxypyridine-4-carboxamide is sourced from PubChem (CID 118223624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).