(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide

C28H32N2O4 — CID 7909984

IUPAC(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
SMILESCCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=C3CC(C)(C)CC(=O)C32)ccc1O
InChIInChI=1S/C28H32N2O4/c1-6-34-23-13-18(11-12-21(23)31)25-24(27(33)30-19-10-8-7-9-16(19)2)17(3)29-20-14-28(4,5)15-22(32)26(20)25/h7-13,25-26,31H,6,14-15H2,1-5H3,(H,30,33)/t25-,26?/m0/s1
InChIKeyUWUHLTWNLJNTDO-PMCHYTPCSA-N
MW460.57 g/mol
LogP5.56
Rot. Bonds5

About (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide

(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 7909984) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID7909984
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
SMILESCCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=C3CC(C)(C)CC(=O)C32)ccc1O
InChIInChI=1S/C28H32N2O4/c1-6-34-23-13-18(11-12-21(23)31)25-24(27(33)30-19-10-8-7-9-16(19)2)17(3)29-20-14-28(4,5)15-22(32)26(20)25/h7-13,25-26,31H,6,14-15H2,1-5H3,(H,30,33)/t25-,26?/m0/s1
InChIKeyUWUHLTWNLJNTDO-PMCHYTPCSA-N
XLogP5.56
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7910097
(4S)-2,7,7-trimethyl-N,4-bis(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 6970655
2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7090201
(10S)-10-(3-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7317437
4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142906
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6959964
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
(4R)-2,7,7-trimethyl-4-(4-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7309156
benzyl (4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085684
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567
prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089067
2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090178

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide (CID 7909984) is (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide is CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=C3CC(C)(C)CC(=O)C32)ccc1O.
What is the InChIKey of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is UWUHLTWNLJNTDO-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-6-34-23-13-18(11-12-21(23)31)25-24(27(33)30-19-10-8-7-9-16(19)2)17(3)29-20-14-28(4,5)15-22(32)26(20)25/h7-13,25-26,31H,6,14-15H2,1-5H3,(H,30,33)/t25-,26?/m0/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 460.57 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 7909984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).