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

C28H29NO6 — CID 51399269

IUPACmethyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C28H29NO6/c1-4-11-33-22-8-6-5-7-19(22)26-25(28(31)32-3)16(2)29-20-12-18(13-21(30)27(20)26)17-9-10-23-24(14-17)35-15-34-23/h5-10,14,18,26,29H,4,11-13,15H2,1-3H3/t18-,26-/m0/s1
InChIKeyGPQSGGHMXPFCSR-QYBDOPJKSA-N
MW475.54 g/mol
LogP4.74
Rot. Bonds6

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

methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399269) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID51399269
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namemethyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C28H29NO6/c1-4-11-33-22-8-6-5-7-19(22)26-25(28(31)32-3)16(2)29-20-12-18(13-21(30)27(20)26)17-9-10-23-24(14-17)35-15-34-23/h5-10,14,18,26,29H,4,11-13,15H2,1-3H3/t18-,26-/m0/s1
InChIKeyGPQSGGHMXPFCSR-QYBDOPJKSA-N
XLogP4.74
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S,7S)-7-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110281
methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399302
methyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098445
methyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098448
ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399178
propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399187
ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399263
methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420051
benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399197
2-methoxyethyl 4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3132443
2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863810
2-methoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420510

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399269) is methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc3c(c1)OCO3)C2.
What is the InChIKey of methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is GPQSGGHMXPFCSR-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H29NO6/c1-4-11-33-22-8-6-5-7-19(22)26-25(28(31)32-3)16(2)29-20-12-18(13-21(30)27(20)26)17-9-10-23-24(14-17)35-15-34-23/h5-10,14,18,26,29H,4,11-13,15H2,1-3H3/t18-,26-/m0/s1.
What are the key properties of methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7S)-7-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).