5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide

C26H30Cl2N6O2 — CID 154175150

IUPAC5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
SMILESCc1cccc2nc(NC(=O)c3cnc(Cl)c(Cl)c3)n(C3CCCCN(C(=O)C=CCN(C)C)C3)c12
InChIInChI=1S/C26H30Cl2N6O2/c1-17-8-6-10-21-23(17)34(26(30-21)31-25(36)18-14-20(27)24(28)29-15-18)19-9-4-5-13-33(16-19)22(35)11-7-12-32(2)3/h6-8,10-11,14-15,19H,4-5,9,12-13,16H2,1-3H3,(H,30,31,36)
InChIKeyGRZNRRRHXHPCCN-UHFFFAOYSA-N
MW529.47 g/mol
LogP4.97
Rot. Bonds6

About 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide

5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide (PubChem CID 154175150) has the molecular formula C26H30Cl2N6O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
PubChem CID154175150
Molecular FormulaC26H30Cl2N6O2
Molecular Weight529.47 g/mol
Exact Mass528.18
IUPAC Name5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide
SMILESCc1cccc2nc(NC(=O)c3cnc(Cl)c(Cl)c3)n(C3CCCCN(C(=O)C=CCN(C)C)C3)c12
InChIInChI=1S/C26H30Cl2N6O2/c1-17-8-6-10-21-23(17)34(26(30-21)31-25(36)18-14-20(27)24(28)29-15-18)19-9-4-5-13-33(16-19)22(35)11-7-12-32(2)3/h6-8,10-11,14-15,19H,4-5,9,12-13,16H2,1-3H3,(H,30,31,36)
InChIKeyGRZNRRRHXHPCCN-UHFFFAOYSA-N
XLogP4.97
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide (CID 154175150) is 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide is Cc1cccc2nc(NC(=O)c3cnc(Cl)c(Cl)c3)n(C3CCCCN(C(=O)C=CCN(C)C)C3)c12.
What is the InChIKey of 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide?
The InChIKey is GRZNRRRHXHPCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N6O2/c1-17-8-6-10-21-23(17)34(26(30-21)31-25(36)18-14-20(27)24(28)29-15-18)19-9-4-5-13-33(16-19)22(35)11-7-12-32(2)3/h6-8,10-11,14-15,19H,4-5,9,12-13,16H2,1-3H3,(H,30,31,36).
What are the key properties of 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide?
5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide has a molecular weight of 529.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-[1-[1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methylbenzimidazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 154175150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).