cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

C28H37NO4 — CID 7086457

IUPACcyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2OC(C)C)C1C(=O)OC1CCCCC1
InChIInChI=1S/C28H37NO4/c1-17(2)32-23-14-10-9-13-20(23)25-24(27(31)33-19-11-7-6-8-12-19)18(3)29-21-15-28(4,5)16-22(30)26(21)25/h9-10,13-14,17,19,24-25H,6-8,11-12,15-16H2,1-5H3/t24?,25-/m1/s1
InChIKeyNECINTPXWGCDCF-WUBHUQEYSA-N
MW451.61 g/mol
LogP6.17
Rot. Bonds5

About cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate

cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7086457) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7086457
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Namecyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2OC(C)C)C1C(=O)OC1CCCCC1
InChIInChI=1S/C28H37NO4/c1-17(2)32-23-14-10-9-13-20(23)25-24(27(31)33-19-11-7-6-8-12-19)18(3)29-21-15-28(4,5)16-22(30)26(21)25/h9-10,13-14,17,19,24-25H,6-8,11-12,15-16H2,1-5H3/t24?,25-/m1/s1
InChIKeyNECINTPXWGCDCF-WUBHUQEYSA-N
XLogP6.17
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961432
prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7290574
cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961386
cyclopentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966934
cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073440
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086396
cyclopentyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966933
cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961476
propan-2-yl (4R)-2,7,7-trimethyl-4-naphthalen-1-yl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6968622
cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968213
cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6964572
cyclopentyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967975

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7086457) is cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2OC(C)C)C1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NECINTPXWGCDCF-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-17(2)32-23-14-10-9-13-20(23)25-24(27(31)33-19-11-7-6-8-12-19)18(3)29-21-15-28(4,5)16-22(30)26(21)25/h9-10,13-14,17,19,24-25H,6-8,11-12,15-16H2,1-5H3/t24?,25-/m1/s1.
What are the key properties of cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7086457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).