(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

C27H30N2O6 — CID 6960424

IUPAC(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)[C@H]2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-15-23(27(31)29-17-9-6-7-12-20(17)32-2)24(25-18(28-15)10-8-11-19(25)30)16-13-21(33-3)26(35-5)22(14-16)34-4/h6-7,9,12-14,24-25H,8,10-11H2,1-5H3,(H,29,31)/t24-,25-/m0/s1
InChIKeyCUTAIQSZRBEFCL-DQEYMECFSA-N
MW478.55 g/mol
LogP4.54
Rot. Bonds7

About (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (PubChem CID 6960424) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
PubChem CID6960424
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)[C@H]2[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H30N2O6/c1-15-23(27(31)29-17-9-6-7-12-20(17)32-2)24(25-18(28-15)10-8-11-19(25)30)16-13-21(33-3)26(35-5)22(14-16)34-4/h6-7,9,12-14,24-25H,8,10-11H2,1-5H3,(H,29,31)/t24-,25-/m0/s1
InChIKeyCUTAIQSZRBEFCL-DQEYMECFSA-N
XLogP4.54
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
propan-2-yl (4R,4aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963200
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6981903
methyl (4R)-4-(2-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7426711
(4R)-4-(4-ethylphenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7307776
propyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91053175
propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7087031
(4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 11896081
(4R)-N-(2-fluorophenyl)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27600955
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963265
3,4,5-trimethoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 990875

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The IUPAC name of (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (CID 6960424) is (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The canonical SMILES for (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)[C@H]2[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The InChIKey is CUTAIQSZRBEFCL-DQEYMECFSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-15-23(27(31)29-17-9-6-7-12-20(17)32-2)24(25-18(28-15)10-8-11-19(25)30)16-13-21(33-3)26(35-5)22(14-16)34-4/h6-7,9,12-14,24-25H,8,10-11H2,1-5H3,(H,29,31)/t24-,25-/m0/s1.
What are the key properties of (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is sourced from PubChem (CID 6960424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).