phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C29H32N2O6 — CID 54283190

IUPACphenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N(Cc1ccccc1)[C@H]1C[C@@H](C)N(C(=O)Oc2ccccc2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C29H32N2O6/c1-5-36-28(32)30(19-21-12-8-6-9-13-21)24-16-20(2)31(29(33)37-22-14-10-7-11-15-22)25-18-27(35-4)26(34-3)17-23(24)25/h6-15,17-18,20,24H,5,16,19H2,1-4H3/t20-,24+/m1/s1
InChIKeyRSFQXJQNAVXJES-YKSBVNFPSA-N
MW504.58 g/mol
LogP6.20
Rot. Bonds7

About phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54283190) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namephenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54283190
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Namephenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N(Cc1ccccc1)[C@H]1C[C@@H](C)N(C(=O)Oc2ccccc2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C29H32N2O6/c1-5-36-28(32)30(19-21-12-8-6-9-13-21)24-16-20(2)31(29(33)37-22-14-10-7-11-15-22)25-18-27(35-4)26(34-3)17-23(24)25/h6-15,17-18,20,24H,5,16,19H2,1-4H3/t20-,24+/m1/s1
InChIKeyRSFQXJQNAVXJES-YKSBVNFPSA-N
XLogP6.20
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54283190) is phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N(Cc1ccccc1)[C@H]1C[C@@H](C)N(C(=O)Oc2ccccc2)c2cc(OC)c(OC)cc21.
What is the InChIKey of phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RSFQXJQNAVXJES-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-5-36-28(32)30(19-21-12-8-6-9-13-21)24-16-20(2)31(29(33)37-22-14-10-7-11-15-22)25-18-27(35-4)26(34-3)17-23(24)25/h6-15,17-18,20,24H,5,16,19H2,1-4H3/t20-,24+/m1/s1.
What are the key properties of phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54283190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).