(1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C31H34N2O5 — CID 91312101

IUPAC(1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCc1ccc(C2CC(=O)C3=C(C2)N=C(C)C(C(=O)OC2(C(N)=O)CCCC2)C3c2cccc(O)c2)cc1
InChIInChI=1S/C31H34N2O5/c1-3-19-9-11-20(12-10-19)22-16-24-28(25(35)17-22)27(21-7-6-8-23(34)15-21)26(18(2)33-24)29(36)38-31(30(32)37)13-4-5-14-31/h6-12,15,22,26-27,34H,3-5,13-14,16-17H2,1-2H3,(H2,32,37)
InChIKeyRTZUKEBGYMFIQQ-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.87
Rot. Bonds6

About (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

(1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 91312101) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID91312101
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name(1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCc1ccc(C2CC(=O)C3=C(C2)N=C(C)C(C(=O)OC2(C(N)=O)CCCC2)C3c2cccc(O)c2)cc1
InChIInChI=1S/C31H34N2O5/c1-3-19-9-11-20(12-10-19)22-16-24-28(25(35)17-22)27(21-7-6-8-23(34)15-21)26(18(2)33-24)29(36)38-31(30(32)37)13-4-5-14-31/h6-12,15,22,26-27,34H,3-5,13-14,16-17H2,1-2H3,(H2,32,37)
InChIKeyRTZUKEBGYMFIQQ-UHFFFAOYSA-N
XLogP4.87
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 91589266
ethyl 4-(3-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 90745760
propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090425
ethyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6963226
cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 90983974
propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74698907
benzyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969188
2-methoxyethyl (4R,7S)-4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090136
2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089892
propyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7066119
methyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6973742
ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968188

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 91312101) is (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCc1ccc(C2CC(=O)C3=C(C2)N=C(C)C(C(=O)OC2(C(N)=O)CCCC2)C3c2cccc(O)c2)cc1.
What is the InChIKey of (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is RTZUKEBGYMFIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-3-19-9-11-20(12-10-19)22-16-24-28(25(35)17-22)27(21-7-6-8-23(34)15-21)26(18(2)33-24)29(36)38-31(30(32)37)13-4-5-14-31/h6-12,15,22,26-27,34H,3-5,13-14,16-17H2,1-2H3,(H2,32,37).
What are the key properties of (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
(1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclopentyl) 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 91312101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).