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

C27H30N2O4 — CID 1014866

IUPAC(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIInChI=1S/C27H30N2O4/c1-15-8-6-7-9-18(15)29-26(32)23-16(2)28-19-13-27(3,4)14-21(31)25(19)24(23)17-10-11-20(30)22(12-17)33-5/h6-12,24,28,30H,13-14H2,1-5H3,(H,29,32)/t24-/m1/s1
InChIKeyUPINDSMBISZAES-XMMPIXPASA-N
MW446.55 g/mol
LogP4.95
Rot. Bonds4

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

(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1014866) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID1014866
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O
InChIInChI=1S/C27H30N2O4/c1-15-8-6-7-9-18(15)29-26(32)23-16(2)28-19-13-27(3,4)14-21(31)25(19)24(23)17-10-11-20(30)22(12-17)33-5/h6-12,24,28,30H,13-14H2,1-5H3,(H,29,32)/t24-/m1/s1
InChIKeyUPINDSMBISZAES-XMMPIXPASA-N
XLogP4.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142906
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-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142904
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1136615
2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142917
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899
4-(3-bromophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3144729
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833
4-(3-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142947
(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1349502
4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894692
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014874

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 1014866) is (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is UPINDSMBISZAES-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30N2O4/c1-15-8-6-7-9-18(15)29-26(32)23-16(2)28-19-13-27(3,4)14-21(31)25(19)24(23)17-10-11-20(30)22(12-17)33-5/h6-12,24,28,30H,13-14H2,1-5H3,(H,29,32)/t24-/m1/s1.
What are the key properties of (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1014866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).