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

C25H30ClN7O2 — CID 118228921

IUPACN-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccnnc3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c2c1Cl
InChIInChI=1S/C25H30ClN7O2/c1-17-9-10-20-23(22(17)26)33(25(29-20)30-24(35)18-11-12-27-28-15-18)19-7-4-5-14-32(16-19)21(34)8-6-13-31(2)3/h6,8-12,15,19H,4-5,7,13-14,16H2,1-3H3,(H,29,30,35)/b8-6+/t19-/m1/s1
InChIKeyIHHDYKLXWKFSGQ-ZLQZBKBYSA-N
MW496.02 g/mol
LogP3.71
Rot. Bonds6

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

N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide (PubChem CID 118228921) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide
PubChem CID118228921
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC NameN-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccnnc3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c2c1Cl
InChIInChI=1S/C25H30ClN7O2/c1-17-9-10-20-23(22(17)26)33(25(29-20)30-24(35)18-11-12-27-28-15-18)19-7-4-5-14-32(16-19)21(34)8-6-13-31(2)3/h6,8-12,15,19H,4-5,7,13-14,16H2,1-3H3,(H,29,30,35)/b8-6+/t19-/m1/s1
InChIKeyIHHDYKLXWKFSGQ-ZLQZBKBYSA-N
XLogP3.71
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 53.71
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-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide?
The IUPAC name of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide (CID 118228921) is N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide?
The canonical SMILES for N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide is Cc1ccc2nc(NC(=O)c3ccnnc3)n([C@@H]3CCCCN(C(=O)/C=C/CN(C)C)C3)c2c1Cl.
What is the InChIKey of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide?
The InChIKey is IHHDYKLXWKFSGQ-ZLQZBKBYSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-17-9-10-20-23(22(17)26)33(25(29-20)30-24(35)18-11-12-27-28-15-18)19-7-4-5-14-32(16-19)21(34)8-6-13-31(2)3/h6,8-12,15,19H,4-5,7,13-14,16H2,1-3H3,(H,29,30,35)/b8-6+/t19-/m1/s1.
What are the key properties of N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide?
N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide has a molecular weight of 496.02 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 118228921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).