propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H37NO6 — CID 994397

IUPACpropan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC(C)C)cc1OC
InChIInChI=1S/C31H37NO6/c1-17(2)37-25-11-9-8-10-22(25)29-28(31(34)38-18(3)4)19(5)32-23-14-21(15-24(33)30(23)29)20-12-13-26(35-6)27(16-20)36-7/h8-13,16-18,21,29,32H,14-15H2,1-7H3/t21-,29+/m0/s1
InChIKeyNMKLHNULNAUQMP-KCWXNJEJSA-N
MW519.64 g/mol
LogP5.80
Rot. Bonds8

About propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 994397) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID994397
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Namepropan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC(C)C)cc1OC
InChIInChI=1S/C31H37NO6/c1-17(2)37-25-11-9-8-10-22(25)29-28(31(34)38-18(3)4)19(5)32-23-14-21(15-24(33)30(23)29)20-12-13-26(35-6)27(16-20)36-7/h8-13,16-18,21,29,32H,14-15H2,1-7H3/t21-,29+/m0/s1
InChIKeyNMKLHNULNAUQMP-KCWXNJEJSA-N
XLogP5.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3132449
2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994970
propan-2-yl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1016904
propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995393
2-ethoxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98178162
propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864410
propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995403
propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361390
propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995357
propan-2-yl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1130482
propan-2-yl (4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037283
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1125034

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 994397) is propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccc2OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is NMKLHNULNAUQMP-KCWXNJEJSA-N. The full InChI is InChI=1S/C31H37NO6/c1-17(2)37-25-11-9-8-10-22(25)29-28(31(34)38-18(3)4)19(5)32-23-14-21(15-24(33)30(23)29)20-12-13-26(35-6)27(16-20)36-7/h8-13,16-18,21,29,32H,14-15H2,1-7H3/t21-,29+/m0/s1.
What are the key properties of propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 519.64 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 994397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).