cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H35NO4 — CID 58878402

IUPACcyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2cccc(O)c2)C2=C(CC(c3ccc(C(C)C)cc3)CC2=O)N1
InChIInChI=1S/C31H35NO4/c1-18(2)20-11-13-21(14-12-20)23-16-26-30(27(34)17-23)29(22-7-6-8-24(33)15-22)28(19(3)32-26)31(35)36-25-9-4-5-10-25/h6-8,11-15,18,23,25,29,32-33H,4-5,9-10,16-17H2,1-3H3
InChIKeyBTUUPNVYWOHNMO-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.36
Rot. Bonds5

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

cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 58878402) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID58878402
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Namecyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCC2)C(c2cccc(O)c2)C2=C(CC(c3ccc(C(C)C)cc3)CC2=O)N1
InChIInChI=1S/C31H35NO4/c1-18(2)20-11-13-21(14-12-20)23-16-26-30(27(34)17-23)29(22-7-6-8-24(33)15-22)28(19(3)32-26)31(35)36-25-9-4-5-10-25/h6-8,11-15,18,23,25,29,32-33H,4-5,9-10,16-17H2,1-3H3
InChIKeyBTUUPNVYWOHNMO-UHFFFAOYSA-N
XLogP6.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl (4R,7S)-7-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51389462
cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123490
cyclopentyl 7-(3,4-dichlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 58878409
cyclopentyl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3141267
cyclohexyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 996442
cyclohexyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863207
cyclopentyl (4S,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073429
cyclopentyl (4S,7R)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360219
cyclopentyl (4R,7S)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360375
cyclopentyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864436
cyclopentyl (4S,7S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037378
cyclopentyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117569

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 58878402) is cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCC2)C(c2cccc(O)c2)C2=C(CC(c3ccc(C(C)C)cc3)CC2=O)N1.
What is the InChIKey of cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BTUUPNVYWOHNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-18(2)20-11-13-21(14-12-20)23-16-26-30(27(34)17-23)29(22-7-6-8-24(33)15-22)28(19(3)32-26)31(35)36-25-9-4-5-10-25/h6-8,11-15,18,23,25,29,32-33H,4-5,9-10,16-17H2,1-3H3.
What are the key properties of cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 485.62 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 58878402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).