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

C26H33N7O2 — CID 118224030

IUPACN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)cnn1
InChIInChI=1S/C26H33N7O2/c1-18-9-7-11-22-24(18)33(26(28-22)29-25(35)20-15-19(2)30-27-16-20)21-10-5-6-14-32(17-21)23(34)12-8-13-31(3)4/h7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-4H3,(H,28,29,35)/b12-8+/t21-/m1/s1
InChIKeyCVQCRGYFEVUAFL-NBILRRPASA-N
MW475.60 g/mol
LogP3.37
Rot. Bonds6

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

N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide (PubChem CID 118224030) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide
PubChem CID118224030
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC NameN-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)cnn1
InChIInChI=1S/C26H33N7O2/c1-18-9-7-11-22-24(18)33(26(28-22)29-25(35)20-15-19(2)30-27-16-20)21-10-5-6-14-32(17-21)23(34)12-8-13-31(3)4/h7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-4H3,(H,28,29,35)/b12-8+/t21-/m1/s1
InChIKeyCVQCRGYFEVUAFL-NBILRRPASA-N
XLogP3.37
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.37
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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Related Compounds

N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]benzamide
CID 123539475
5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
CID 154175150
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2,6-dimethylpyridine-4-carboxamide
CID 72703988
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-5-pyrrol-1-ylpyridine-3-carboxamide
CID 118223658
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
CID 123813975
N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
CID 118223916
N-[7-chloro-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]pyridazine-4-carboxamide
CID 118224061
N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyrazine-2-carboxamide
CID 123575324
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
N-[7-chloro-1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]benzimidazol-2-yl]-2-dimethylphosphoryl-6-methylpyridine-4-carboxamide
CID 123403076
N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide
CID 118228921
2-(difluoromethoxy)-N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-4-carboxamide
CID 118224020

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide?
The IUPAC name of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide (CID 118224030) is N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide is Cc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)cnn1.
What is the InChIKey of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide?
The InChIKey is CVQCRGYFEVUAFL-NBILRRPASA-N. The full InChI is InChI=1S/C26H33N7O2/c1-18-9-7-11-22-24(18)33(26(28-22)29-25(35)20-15-19(2)30-27-16-20)21-10-5-6-14-32(17-21)23(34)12-8-13-31(3)4/h7-9,11-12,15-16,21H,5-6,10,13-14,17H2,1-4H3,(H,28,29,35)/b12-8+/t21-/m1/s1.
What are the key properties of N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide?
N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 118224030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).