(4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C27H31N3O4 — CID 1230416

IUPAC(4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC
InChIInChI=1S/C27H31N3O4/c1-15-9-7-12-21(28-15)30-26(32)22-16(2)29-18-13-27(3,4)14-19(31)24(18)23(22)17-10-8-11-20(33-5)25(17)34-6/h7-12,23,29H,13-14H2,1-6H3,(H,28,30,32)/t23-/m0/s1
InChIKeyBASCHPOUAHGTJG-QHCPKHFHSA-N
MW461.56 g/mol
LogP4.65
Rot. Bonds5

About (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1230416) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID1230416
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC
InChIInChI=1S/C27H31N3O4/c1-15-9-7-12-21(28-15)30-26(32)22-16(2)29-18-13-27(3,4)14-19(31)24(18)23(22)17-10-8-11-20(33-5)25(17)34-6/h7-12,23,29H,13-14H2,1-6H3,(H,28,30,32)/t23-/m0/s1
InChIKeyBASCHPOUAHGTJG-QHCPKHFHSA-N
XLogP4.65
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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)-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)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92644546
methyl (4S)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982919
(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
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989629
(4R)-4-(2-methoxyphenyl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022641
propyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989536
prop-2-enyl 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848507
4-(2-methoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 15992845
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230511

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (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) is (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC.
What is the InChIKey of (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is BASCHPOUAHGTJG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-15-9-7-12-21(28-15)30-26(32)22-16(2)29-18-13-27(3,4)14-19(31)24(18)23(22)17-10-8-11-20(33-5)25(17)34-6/h7-12,23,29H,13-14H2,1-6H3,(H,28,30,32)/t23-/m0/s1.
What are the key properties of (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1230416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).