methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C25H27NO4 — CID 7103338

IUPACmethyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(-c2ccc(C)cc2)o1
InChIInChI=1S/C25H27NO4/c1-14-6-8-16(9-7-14)19-10-11-20(30-19)23-21(24(28)29-5)15(2)26-17-12-25(3,4)13-18(27)22(17)23/h6-11,22-23H,12-13H2,1-5H3/t22?,23-/m0/s1
InChIKeyRWZCXAOBZALOPC-WCSIJFPASA-N
MW405.49 g/mol
LogP5.25
Rot. Bonds3

About methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7103338) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7103338
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namemethyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(-c2ccc(C)cc2)o1
InChIInChI=1S/C25H27NO4/c1-14-6-8-16(9-7-14)19-10-11-20(30-19)23-21(24(28)29-5)15(2)26-17-12-25(3,4)13-18(27)22(17)23/h6-11,22-23H,12-13H2,1-5H3/t22?,23-/m0/s1
InChIKeyRWZCXAOBZALOPC-WCSIJFPASA-N
XLogP5.25
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91320725
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422
methyl (4S)-4-(4-bromo-5-ethylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7910311
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6959964
2-phenoxyethyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089776
dimethyl (4S)-4-[5-(3-chlorophenyl)furan-2-yl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7369739
cyclopentyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7080026
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
(4R)-2,7,7-trimethyl-4-(4-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7309156
cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 7103338) is methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(-c2ccc(C)cc2)o1.
What is the InChIKey of methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is RWZCXAOBZALOPC-WCSIJFPASA-N. The full InChI is InChI=1S/C25H27NO4/c1-14-6-8-16(9-7-14)19-10-11-20(30-19)23-21(24(28)29-5)15(2)26-17-12-25(3,4)13-18(27)22(17)23/h6-11,22-23H,12-13H2,1-5H3/t22?,23-/m0/s1.
What are the key properties of methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2,7,7-trimethyl-4-[5-(4-methylphenyl)furan-2-yl]-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7103338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).