4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide

C29H37N5O4 — CID 155679470

IUPAC4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2CCC(n3c(=O)[nH]c4c(C(=O)N5CC[C@@H](N(C)C)C5)cccc43)CC2)ccc1C
InChIInChI=1S/C29H37N5O4/c1-18-8-11-20(16-25(18)38-4)30-27(35)19-9-12-21(13-10-19)34-24-7-5-6-23(26(24)31-29(34)37)28(36)33-15-14-22(17-33)32(2)3/h5-8,11,16,19,21-22H,9-10,12-15,17H2,1-4H3,(H,30,35)(H,31,37)/t19?,21?,22-/m1/s1
InChIKeyAKKNPXAUVWQKJE-KITAHSCOSA-N
MW519.65 g/mol
LogP3.79
Rot. Bonds6

About 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide

4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 155679470) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
PubChem CID155679470
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2CCC(n3c(=O)[nH]c4c(C(=O)N5CC[C@@H](N(C)C)C5)cccc43)CC2)ccc1C
InChIInChI=1S/C29H37N5O4/c1-18-8-11-20(16-25(18)38-4)30-27(35)19-9-12-21(13-10-19)34-24-7-5-6-23(26(24)31-29(34)37)28(36)33-15-14-22(17-33)32(2)3/h5-8,11,16,19,21-22H,9-10,12-15,17H2,1-4H3,(H,30,35)(H,31,37)/t19?,21?,22-/m1/s1
InChIKeyAKKNPXAUVWQKJE-KITAHSCOSA-N
XLogP3.79
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1-[4-[(3-methoxy-4-methylphenyl)carbamoyl]cyclohexyl]-2-oxo-3H-benzimidazole-4-carboxylate
CID 150634061
N-(3-methoxy-4-methylphenyl)-4-[4-[methyl-[2-(methylamino)ethyl]amino]-2-oxo-3H-benzimidazol-1-yl]cyclohexane-1-carboxamide
CID 153337751
N-[1-[4-[(3-methoxy-4-methylphenyl)carbamoyl]cyclohexyl]-2-oxo-3H-benzimidazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 151661173
4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxamide
CID 153337782
4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide
CID 147015751
N-(1H-indol-6-yl)-4-(4-methoxy-2-oxo-3H-benzimidazol-1-yl)cyclohexane-1-carboxamide
CID 155466242
4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-chloro-3-methylphenyl)cyclohexane-1-carboxamide
CID 151686592
N-(4-methoxy-3-methylphenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)cyclohexane-1-carboxamide
CID 153337742
ethyl 4-(4-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 69176194
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
4-[4-(5-amino-3-pyridinyl)-2-oxo-3H-benzimidazol-1-yl]-N-(4-chloro-3-methoxyphenyl)piperidine-1-carboxamide
CID 151708492
1-(3,4-dimethylbenzoyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007461

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide (CID 155679470) is 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide is COc1cc(NC(=O)C2CCC(n3c(=O)[nH]c4c(C(=O)N5CC[C@@H](N(C)C)C5)cccc43)CC2)ccc1C.
What is the InChIKey of 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is AKKNPXAUVWQKJE-KITAHSCOSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-18-8-11-20(16-25(18)38-4)30-27(35)19-9-12-21(13-10-19)34-24-7-5-6-23(26(24)31-29(34)37)28(36)33-15-14-22(17-33)32(2)3/h5-8,11,16,19,21-22H,9-10,12-15,17H2,1-4H3,(H,30,35)(H,31,37)/t19?,21?,22-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide?
4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-oxo-3H-benzimidazol-1-yl]-N-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 155679470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).