2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

C29H29ClN4O3 — CID 69468594

IUPAC2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
SMILESCc1nc2cc(C(=O)N3c4ccccc4[C@H](NC(=O)Cc4ccc(Cl)cc4)C[C@@H]3C)ccc2n1CCO
InChIInChI=1S/C29H29ClN4O3/c1-18-15-24(32-28(36)16-20-7-10-22(30)11-8-20)23-5-3-4-6-26(23)34(18)29(37)21-9-12-27-25(17-21)31-19(2)33(27)13-14-35/h3-12,17-18,24,35H,13-16H2,1-2H3,(H,32,36)/t18-,24+/m0/s1
InChIKeyLSPZBZVTNSSNMY-MHECFPHRSA-N
MW517.03 g/mol
LogP4.83
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide (PubChem CID 69468594) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
PubChem CID69468594
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
SMILESCc1nc2cc(C(=O)N3c4ccccc4[C@H](NC(=O)Cc4ccc(Cl)cc4)C[C@@H]3C)ccc2n1CCO
InChIInChI=1S/C29H29ClN4O3/c1-18-15-24(32-28(36)16-20-7-10-22(30)11-8-20)23-5-3-4-6-26(23)34(18)29(37)21-9-12-27-25(17-21)31-19(2)33(27)13-14-35/h3-12,17-18,24,35H,13-16H2,1-2H3,(H,32,36)/t18-,24+/m0/s1
InChIKeyLSPZBZVTNSSNMY-MHECFPHRSA-N
XLogP4.83
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-(6-chloropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 87624420
1-(2-hydroxyethyl)-2-methyl-N-spiro[2.3]hexan-5-ylbenzimidazole-5-carboxamide
CID 155953216
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone
CID 3117899
benzyl N-[1-(4-fluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 68918237
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 585634
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 1102966
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
1-[4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 22182587
[1-(2-hydroxyethyl)-2-methylbenzimidazol-5-yl]-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]methanone
CID 67170002
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-methoxyphenyl)methanone
CID 584780
ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate
CID 68922002

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide (CID 69468594) is 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide is Cc1nc2cc(C(=O)N3c4ccccc4[C@H](NC(=O)Cc4ccc(Cl)cc4)C[C@@H]3C)ccc2n1CCO.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
The InChIKey is LSPZBZVTNSSNMY-MHECFPHRSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-18-15-24(32-28(36)16-20-7-10-22(30)11-8-20)23-5-3-4-6-26(23)34(18)29(37)21-9-12-27-25(17-21)31-19(2)33(27)13-14-35/h3-12,17-18,24,35H,13-16H2,1-2H3,(H,32,36)/t18-,24+/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?
2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide has a molecular weight of 517.03 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2S,4R)-1-[1-(2-hydroxyethyl)-2-methylbenzimidazole-5-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide is sourced from PubChem (CID 69468594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).