2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C29H31NO6 — CID 6960056

IUPAC2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCC(C)C)[C@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H31NO6/c1-16(2)14-34-29(32)26-17(3)30-22-11-20(18-5-8-21(33-4)9-6-18)12-23(31)28(22)27(26)19-7-10-24-25(13-19)36-15-35-24/h5-10,13,16,20,26-27H,11-12,14-15H2,1-4H3/t20-,26?,27+/m0/s1
InChIKeyBCTHZHICSOUTND-DKXWPYLSSA-N
MW489.57 g/mol
LogP5.20
Rot. Bonds6

About 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6960056) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6960056
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCC(C)C)[C@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H31NO6/c1-16(2)14-34-29(32)26-17(3)30-22-11-20(18-5-8-21(33-4)9-6-18)12-23(31)28(22)27(26)19-7-10-24-25(13-19)36-15-35-24/h5-10,13,16,20,26-27H,11-12,14-15H2,1-4H3/t20-,26?,27+/m0/s1
InChIKeyBCTHZHICSOUTND-DKXWPYLSSA-N
XLogP5.20
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-methylpropyl (4S,7R)-7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968198
propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088607
2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968132
(4R,7R)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960124
methyl (4S,7R)-4,7-bis(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968776
2-methoxyethyl (4R,7S)-4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090136
2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089952
ethyl (4S,7S)-4-[4-(dimethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6959991
ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968188
2-methoxyethyl (4S,7S)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102366
2-methoxyethyl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102368
cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969446

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6960056) is 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCC(C)C)[C@H]3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is BCTHZHICSOUTND-DKXWPYLSSA-N. The full InChI is InChI=1S/C29H31NO6/c1-16(2)14-34-29(32)26-17(3)30-22-11-20(18-5-8-21(33-4)9-6-18)12-23(31)28(22)27(26)19-7-10-24-25(13-19)36-15-35-24/h5-10,13,16,20,26-27H,11-12,14-15H2,1-4H3/t20-,26?,27+/m0/s1.
What are the key properties of 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6960056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).