(4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C29H36N4O2 — CID 1022668

IUPAC(4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H36N4O2/c1-7-33(8-2)21-14-12-20(13-15-21)26-25(28(35)32-24-11-9-10-18(3)30-24)19(4)31-22-16-29(5,6)17-23(34)27(22)26/h9-15,26,31H,7-8,16-17H2,1-6H3,(H,30,32,35)/t26-/m1/s1
InChIKeyZYSAOSGXZRVNBQ-AREMUKBSSA-N
MW472.63 g/mol
LogP5.48
Rot. Bonds6

About (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1022668) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID1022668
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name(4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C29H36N4O2/c1-7-33(8-2)21-14-12-20(13-15-21)26-25(28(35)32-24-11-9-10-18(3)30-24)19(4)31-22-16-29(5,6)17-23(34)27(22)26/h9-15,26,31H,7-8,16-17H2,1-6H3,(H,30,32,35)/t26-/m1/s1
InChIKeyZYSAOSGXZRVNBQ-AREMUKBSSA-N
XLogP5.48
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2893307
(4S)-2,7,7-trimethyl-4-(2-methylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1349185
2,7,7-trimethyl-4-(2-methylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894415
(4S)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022566
(4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92644546
(4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022543
(4R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 28588260
(4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1230416
(4S)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230507
methyl 4-[4-[benzyl(ethyl)amino]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 21235786
(4R)-4-(4-bromophenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022569
4-(4-bromophenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4174216

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 1022668) is (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is ZYSAOSGXZRVNBQ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-7-33(8-2)21-14-12-20(13-15-21)26-25(28(35)32-24-11-9-10-18(3)30-24)19(4)31-22-16-29(5,6)17-23(34)27(22)26/h9-15,26,31H,7-8,16-17H2,1-6H3,(H,30,32,35)/t26-/m1/s1.
What are the key properties of (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1022668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).