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

C25H31N7O2 — CID 118223916

IUPACN-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
SMILESCc1cccc2nc(NC(=O)c3cccnn3)n(C3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
InChIInChI=1S/C25H31N7O2/c1-18-9-6-11-20-23(18)32(25(27-20)28-24(34)21-12-7-14-26-29-21)19-10-4-5-16-31(17-19)22(33)13-8-15-30(2)3/h6-9,11-14,19H,4-5,10,15-17H2,1-3H3,(H,27,28,34)/b13-8+
InChIKeyWAOKHJBWRKYTQU-MDWZMJQESA-N
MW461.57 g/mol
LogP3.06
Rot. Bonds6

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

N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide (PubChem CID 118223916) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
PubChem CID118223916
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC NameN-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide
SMILESCc1cccc2nc(NC(=O)c3cccnn3)n(C3CCCCN(C(=O)/C=C/CN(C)C)C3)c12
InChIInChI=1S/C25H31N7O2/c1-18-9-6-11-20-23(18)32(25(27-20)28-24(34)21-12-7-14-26-29-21)19-10-4-5-16-31(17-19)22(33)13-8-15-30(2)3/h6-9,11-14,19H,4-5,10,15-17H2,1-3H3,(H,27,28,34)/b13-8+
InChIKeyWAOKHJBWRKYTQU-MDWZMJQESA-N
XLogP3.06
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.06
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-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide (CID 118223916) is N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide is Cc1cccc2nc(NC(=O)c3cccnn3)n(C3CCCCN(C(=O)/C=C/CN(C)C)C3)c12.
What is the InChIKey of N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide?
The InChIKey is WAOKHJBWRKYTQU-MDWZMJQESA-N. The full InChI is InChI=1S/C25H31N7O2/c1-18-9-6-11-20-23(18)32(25(27-20)28-24(34)21-12-7-14-26-29-21)19-10-4-5-16-31(17-19)22(33)13-8-15-30(2)3/h6-9,11-14,19H,4-5,10,15-17H2,1-3H3,(H,27,28,34)/b13-8+.
What are the key properties of N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide?
N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 118223916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).