ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate

C25H30N2O5 — CID 129081309

IUPACethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(NC(=O)OCc1ccccc1)[C@@H](C)C(CC)N2C(C)=O
InChIInChI=1S/C25H30N2O5/c1-5-21-16(3)23(26-25(30)32-15-18-10-8-7-9-11-18)20-14-19(24(29)31-6-2)12-13-22(20)27(21)17(4)28/h7-14,16,21,23H,5-6,15H2,1-4H3,(H,26,30)/t16-,21?,23?/m0/s1
InChIKeyPIWKSEQSYOPFCJ-ULKQQTICSA-N
MW438.52 g/mol
LogP4.61
Rot. Bonds6

About ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate

ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 129081309) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID129081309
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nameethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(NC(=O)OCc1ccccc1)[C@@H](C)C(CC)N2C(C)=O
InChIInChI=1S/C25H30N2O5/c1-5-21-16(3)23(26-25(30)32-15-18-10-8-7-9-11-18)20-14-19(24(29)31-6-2)12-13-22(20)27(21)17(4)28/h7-14,16,21,23H,5-6,15H2,1-4H3,(H,26,30)/t16-,21?,23?/m0/s1
InChIKeyPIWKSEQSYOPFCJ-ULKQQTICSA-N
XLogP4.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S,3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 130199802
ethyl (2S,3R,4R)-1-acetyl-4-amino-2-ethyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 90428501
ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427858
ethyl (2S,3S,4R)-2,3-dimethyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90428832
benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 118673157
4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081167
[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 90428512
benzyl N-[(3R,4R)-1-acetyl-2-cyclobutyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 129081153
(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 144701745
methyl (3S)-1-acetyl-2-ethyl-3-methyl-4-(4-phenyltriazol-1-yl)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 166139318
benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-7-methoxy-3-methyl-3,4-dihydro-2H-1,6-naphthyridin-4-yl]carbamate
CID 118673223
benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate
CID 130202647

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate (CID 129081309) is ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)C(NC(=O)OCc1ccccc1)[C@@H](C)C(CC)N2C(C)=O.
What is the InChIKey of ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is PIWKSEQSYOPFCJ-ULKQQTICSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-5-21-16(3)23(26-25(30)32-15-18-10-8-7-9-11-18)20-14-19(24(29)31-6-2)12-13-22(20)27(21)17(4)28/h7-14,16,21,23H,5-6,15H2,1-4H3,(H,26,30)/t16-,21?,23?/m0/s1.
What are the key properties of ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate?
ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 129081309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).