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

C27H36N2O6 — CID 54495400

IUPACtert-butyl (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)OC(C)(C)C)c2cc(OC)c(OC)cc21
InChIInChI=1S/C27H36N2O6/c1-8-34-25(30)28(17-19-12-10-9-11-13-19)21-14-18(2)29(26(31)35-27(3,4)5)22-16-24(33-7)23(32-6)15-20(21)22/h9-13,15-16,18,21H,8,14,17H2,1-7H3/t18-,21+/m1/s1
InChIKeyXYSMLLLNBXKJBW-NQIIRXRSSA-N
MW484.59 g/mol
LogP5.94
Rot. Bonds6

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

tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54495400) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54495400
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Nametert-butyl (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)OC(C)(C)C)c2cc(OC)c(OC)cc21
InChIInChI=1S/C27H36N2O6/c1-8-34-25(30)28(17-19-12-10-9-11-13-19)21-14-18(2)29(26(31)35-27(3,4)5)22-16-24(33-7)23(32-6)15-20(21)22/h9-13,15-16,18,21H,8,14,17H2,1-7H3/t18-,21+/m1/s1
InChIKeyXYSMLLLNBXKJBW-NQIIRXRSSA-N
XLogP5.94
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54495400) is tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (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)OC(C)(C)C)c2cc(OC)c(OC)cc21.
What is the InChIKey of tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is XYSMLLLNBXKJBW-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-8-34-25(30)28(17-19-12-10-9-11-13-19)21-14-18(2)29(26(31)35-27(3,4)5)22-16-24(33-7)23(32-6)15-20(21)22/h9-13,15-16,18,21H,8,14,17H2,1-7H3/t18-,21+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 484.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54495400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).