(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

C24H30N2O6 — CID 70250522

IUPAC(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCOC(=O)N(Cc1ccccc1)[C@H]1C[C@H](CC)N(C(=O)O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C24H30N2O6/c1-5-17-12-19(25(24(29)32-6-2)15-16-10-8-7-9-11-16)18-13-21(30-3)22(31-4)14-20(18)26(17)23(27)28/h7-11,13-14,17,19H,5-6,12,15H2,1-4H3,(H,27,28)/t17-,19-/m0/s1
InChIKeyMRBJAPZLAAMFRS-HKUYNNGSSA-N
MW442.51 g/mol
LogP5.07
Rot. Bonds7

About (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 70250522) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID70250522
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCCOC(=O)N(Cc1ccccc1)[C@H]1C[C@H](CC)N(C(=O)O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C24H30N2O6/c1-5-17-12-19(25(24(29)32-6-2)15-16-10-8-7-9-11-16)18-13-21(30-3)22(31-4)14-20(18)26(17)23(27)28/h7-11,13-14,17,19H,5-6,12,15H2,1-4H3,(H,27,28)/t17-,19-/m0/s1
InChIKeyMRBJAPZLAAMFRS-HKUYNNGSSA-N
XLogP5.07
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 70250522) is (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is CCOC(=O)N(Cc1ccccc1)[C@H]1C[C@H](CC)N(C(=O)O)c2cc(OC)c(OC)cc21.
What is the InChIKey of (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is MRBJAPZLAAMFRS-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-5-17-12-19(25(24(29)32-6-2)15-16-10-8-7-9-11-16)18-13-21(30-3)22(31-4)14-20(18)26(17)23(27)28/h7-11,13-14,17,19H,5-6,12,15H2,1-4H3,(H,27,28)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 442.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[benzyl(ethoxycarbonyl)amino]-2-ethyl-6,7-dimethoxy-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 70250522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).