N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H32N4O3 — CID 91823558

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NC(CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C30H32N4O3/c1-18(2)17-25(28-31-23-11-7-8-12-24(23)32-28)33-29(35)26-21-9-5-6-10-22(21)30(36)34(3)27(26)19-13-15-20(37-4)16-14-19/h5-16,18,25-27H,17H2,1-4H3,(H,31,32)(H,33,35)
InChIKeyLEDAUFLAVSJKKL-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.39
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 91823558) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID91823558
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NC(CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C30H32N4O3/c1-18(2)17-25(28-31-23-11-7-8-12-24(23)32-28)33-29(35)26-21-9-5-6-10-22(21)30(36)34(3)27(26)19-13-15-20(37-4)16-14-19/h5-16,18,25-27H,17H2,1-4H3,(H,31,32)(H,33,35)
InChIKeyLEDAUFLAVSJKKL-UHFFFAOYSA-N
XLogP5.39
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 91823558) is N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)NC(CC(C)C)c3nc4ccccc4[nH]3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is LEDAUFLAVSJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-18(2)17-25(28-31-23-11-7-8-12-24(23)32-28)33-29(35)26-21-9-5-6-10-22(21)30(36)34(3)27(26)19-13-15-20(37-4)16-14-19/h5-16,18,25-27H,17H2,1-4H3,(H,31,32)(H,33,35).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 91823558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).