(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide

C29H34N2O6 — CID 996842

IUPAC(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C29H34N2O6/c1-16-25(28(33)31-18-10-8-9-11-21(18)34-4)26(27-19(30-16)14-29(2,3)15-20(27)32)17-12-23(36-6)24(37-7)13-22(17)35-5/h8-13,26,30H,14-15H2,1-7H3,(H,31,33)/t26-/m1/s1
InChIKeyYBLFORUQYMAJIT-AREMUKBSSA-N
MW506.60 g/mol
LogP4.96
Rot. Bonds7

About (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 996842) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID996842
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC Name(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C29H34N2O6/c1-16-25(28(33)31-18-10-8-9-11-21(18)34-4)26(27-19(30-16)14-29(2,3)15-20(27)32)17-12-23(36-6)24(37-7)13-22(17)35-5/h8-13,26,30H,14-15H2,1-7H3,(H,31,33)/t26-/m1/s1
InChIKeyYBLFORUQYMAJIT-AREMUKBSSA-N
XLogP4.96
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142928
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833
4-(2-butoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142941
4-(3-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142947
(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996866
(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(4-propoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 51420039
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014866
4-(2-methoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 15992845
(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 98127347
4-(4-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142904
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3144725
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 996842) is (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is YBLFORUQYMAJIT-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-16-25(28(33)31-18-10-8-9-11-21(18)34-4)26(27-19(30-16)14-29(2,3)15-20(27)32)17-12-23(36-6)24(37-7)13-22(17)35-5/h8-13,26,30H,14-15H2,1-7H3,(H,31,33)/t26-/m1/s1.
What are the key properties of (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 996842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).