ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate

C23H28N2O4 — CID 90427858

IUPACethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(NC(=O)OCc1ccccc1)C(C)C(CC)N2
InChIInChI=1S/C23H28N2O4/c1-4-19-15(3)21(25-23(27)29-14-16-9-7-6-8-10-16)18-13-17(22(26)28-5-2)11-12-20(18)24-19/h6-13,15,19,21,24H,4-5,14H2,1-3H3,(H,25,27)
InChIKeyUBUHLYJKTAZKNW-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.67
Rot. Bonds6

About ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate

ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate (PubChem CID 90427858) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
PubChem CID90427858
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(NC(=O)OCc1ccccc1)C(C)C(CC)N2
InChIInChI=1S/C23H28N2O4/c1-4-19-15(3)21(25-23(27)29-14-16-9-7-6-8-10-16)18-13-17(22(26)28-5-2)11-12-20(18)24-19/h6-13,15,19,21,24H,4-5,14H2,1-3H3,(H,25,27)
InChIKeyUBUHLYJKTAZKNW-UHFFFAOYSA-N
XLogP4.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate with MolForge

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Related Compounds

ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90428832
ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081309
ethyl (2S,3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 130199802
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
benzyl N-[(2S,3R,4S)-6-bromo-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 70789592
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 142798850
[(2S,3S)-5-(2-methoxyethoxymethoxy)-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indol-2-yl]methyl benzoate
CID 6709834
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 154717658
ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate
CID 101230330
1-O-benzyl 8-O-methyl (3aS,4R)-4-[3-(phenylmethoxycarbonylamino)propyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,8-dicarboxylate
CID 135005175
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The IUPAC name of ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate (CID 90427858) is ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The canonical SMILES for ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)C(NC(=O)OCc1ccccc1)C(C)C(CC)N2.
What is the InChIKey of ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
The InChIKey is UBUHLYJKTAZKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-19-15(3)21(25-23(27)29-14-16-9-7-6-8-10-16)18-13-17(22(26)28-5-2)11-12-20(18)24-19/h6-13,15,19,21,24H,4-5,14H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate?
ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate is sourced from PubChem (CID 90427858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).