cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H35NO6 — CID 981428

IUPACcyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C27H35NO6/c1-15-22(26(30)34-17-9-7-8-10-17)23(24-18(28-15)13-27(2,3)14-19(24)29)16-11-20(31-4)25(33-6)21(12-16)32-5/h11-12,17,23,28H,7-10,13-14H2,1-6H3/t23-/m0/s1
InChIKeyDIWICMDQVUBUGX-QHCPKHFHSA-N
MW469.58 g/mol
LogP4.80
Rot. Bonds6

About cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate

cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 981428) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID981428
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Namecyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C27H35NO6/c1-15-22(26(30)34-17-9-7-8-10-17)23(24-18(28-15)13-27(2,3)14-19(24)29)16-11-20(31-4)25(33-6)21(12-16)32-5/h11-12,17,23,28H,7-10,13-14H2,1-6H3/t23-/m0/s1
InChIKeyDIWICMDQVUBUGX-QHCPKHFHSA-N
XLogP4.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
cyclohexyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981390
cyclohexyl 4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2869787
cyclopentyl 2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2855886
cyclopentyl 4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846967
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1354002
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
cyclopentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099613
cyclopentyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872981
cyclopentyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1044104
cyclopentyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049450
cyclopentyl 4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105890

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 981428) is cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC.
What is the InChIKey of cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is DIWICMDQVUBUGX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35NO6/c1-15-22(26(30)34-17-9-7-8-10-17)23(24-18(28-15)13-27(2,3)14-19(24)29)16-11-20(31-4)25(33-6)21(12-16)32-5/h11-12,17,23,28H,7-10,13-14H2,1-6H3/t23-/m0/s1.
What are the key properties of cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 981428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).