N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide

C25H32N4O2 — CID 172616702

IUPACN-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide
SMILESC=C(C)/C(C1=CC(C(=O)Nc2nc3ccc(C)cc3n2C)=CC(C)N1)=C(\CCC)OC
InChIInChI=1S/C25H32N4O2/c1-8-9-22(31-7)23(15(2)3)20-14-18(13-17(5)26-20)24(30)28-25-27-19-11-10-16(4)12-21(19)29(25)6/h10-14,17,26H,2,8-9H2,1,3-7H3,(H,27,28,30)/b23-22-
InChIKeyZOSFKOYIOGVZMY-FCQUAONHSA-N
MW420.56 g/mol
LogP4.90
Rot. Bonds7

About N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide

N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide (PubChem CID 172616702) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide
PubChem CID172616702
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide
SMILESC=C(C)/C(C1=CC(C(=O)Nc2nc3ccc(C)cc3n2C)=CC(C)N1)=C(\CCC)OC
InChIInChI=1S/C25H32N4O2/c1-8-9-22(31-7)23(15(2)3)20-14-18(13-17(5)26-20)24(30)28-25-27-19-11-10-16(4)12-21(19)29(25)6/h10-14,17,26H,2,8-9H2,1,3-7H3,(H,27,28,30)/b23-22-
InChIKeyZOSFKOYIOGVZMY-FCQUAONHSA-N
XLogP4.90
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide?
The IUPAC name of N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide (CID 172616702) is N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide.
What is the SMILES notation for N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide?
The canonical SMILES for N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide is C=C(C)/C(C1=CC(C(=O)Nc2nc3ccc(C)cc3n2C)=CC(C)N1)=C(\CCC)OC.
What is the InChIKey of N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide?
The InChIKey is ZOSFKOYIOGVZMY-FCQUAONHSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-8-9-22(31-7)23(15(2)3)20-14-18(13-17(5)26-20)24(30)28-25-27-19-11-10-16(4)12-21(19)29(25)6/h10-14,17,26H,2,8-9H2,1,3-7H3,(H,27,28,30)/b23-22-.
What are the key properties of N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide?
N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,6-dimethylbenzimidazol-2-yl)-6-[(3Z)-4-methoxy-2-methylhepta-1,3-dien-3-yl]-2-methyl-1,2-dihydropyridine-4-carboxamide is sourced from PubChem (CID 172616702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).