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

C26H33NO5 — CID 6961386

IUPACcyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC2CCCC2)c1OC
InChIInChI=1S/C26H33NO5/c1-15-21(25(29)32-16-9-6-7-10-16)22(17-11-8-12-20(30-4)24(17)31-5)23-18(27-15)13-26(2,3)14-19(23)28/h8,11-12,16,21-22H,6-7,9-10,13-14H2,1-5H3/t21?,22-/m0/s1
InChIKeyMJNKXRIWAVFPNB-KEKNWZKVSA-N
MW439.55 g/mol
LogP5.01
Rot. Bonds5

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

cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6961386) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6961386
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Namecyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC2CCCC2)c1OC
InChIInChI=1S/C26H33NO5/c1-15-21(25(29)32-16-9-6-7-10-16)22(17-11-8-12-20(30-4)24(17)31-5)23-18(27-15)13-26(2,3)14-19(23)28/h8,11-12,16,21-22H,6-7,9-10,13-14H2,1-5H3/t21?,22-/m0/s1
InChIKeyMJNKXRIWAVFPNB-KEKNWZKVSA-N
XLogP5.01
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961432
cyclopentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966934
cyclohexyl (4S)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086457
cyclopentyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966933
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086396
cyclopentyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967975
cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073440
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
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
propan-2-yl (4R)-2,7,7-trimethyl-4-naphthalen-1-yl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6968622
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6961386) is cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC2CCCC2)c1OC.
What is the InChIKey of cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is MJNKXRIWAVFPNB-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H33NO5/c1-15-21(25(29)32-16-9-6-7-10-16)22(17-11-8-12-20(30-4)24(17)31-5)23-18(27-15)13-26(2,3)14-19(23)28/h8,11-12,16,21-22H,6-7,9-10,13-14H2,1-5H3/t21?,22-/m0/s1.
What are the key properties of cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 439.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6961386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).