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

C26H32N2O6 — CID 54360041

IUPACprop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC=CCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2ccccc2)C(=O)OCC)C[C@H]1C
InChIInChI=1S/C26H32N2O6/c1-6-13-34-26(30)28-18(3)14-21(20-15-23(31-4)24(32-5)16-22(20)28)27(25(29)33-7-2)17-19-11-9-8-10-12-19/h6,8-12,15-16,18,21H,1,7,13-14,17H2,2-5H3/t18-,21+/m1/s1
InChIKeyULWNVQNMABDVMO-NQIIRXRSSA-N
MW468.55 g/mol
LogP5.32
Rot. Bonds8

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

prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54360041) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54360041
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nameprop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESC=CCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2ccccc2)C(=O)OCC)C[C@H]1C
InChIInChI=1S/C26H32N2O6/c1-6-13-34-26(30)28-18(3)14-21(20-15-23(31-4)24(32-5)16-22(20)28)27(25(29)33-7-2)17-19-11-9-8-10-12-19/h6,8-12,15-16,18,21H,1,7,13-14,17H2,2-5H3/t18-,21+/m1/s1
InChIKeyULWNVQNMABDVMO-NQIIRXRSSA-N
XLogP5.32
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54360041) is prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is C=CCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H](N(Cc2ccccc2)C(=O)OCC)C[C@H]1C.
What is the InChIKey of prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is ULWNVQNMABDVMO-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-6-13-34-26(30)28-18(3)14-21(20-15-23(31-4)24(32-5)16-22(20)28)27(25(29)33-7-2)17-19-11-9-8-10-12-19/h6,8-12,15-16,18,21H,1,7,13-14,17H2,2-5H3/t18-,21+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-4-[benzyl(ethoxycarbonyl)amino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54360041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).