tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate

C23H25N3O3 — CID 178034140

IUPACtert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(C#N)cc21
InChIInChI=1S/C23H25N3O3/c1-15(17-8-6-5-7-9-17)26-20-12-16(14-24)10-11-18(20)13-19(21(26)27)25-22(28)29-23(2,3)4/h5-12,15,19H,13H2,1-4H3,(H,25,28)/t15-,19+/m0/s1
InChIKeyCAAXTKZADXTPCL-HNAYVOBHSA-N
MW391.47 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 178034140) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID178034140
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nametert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(C#N)cc21
InChIInChI=1S/C23H25N3O3/c1-15(17-8-6-5-7-9-17)26-20-12-16(14-24)10-11-18(20)13-19(21(26)27)25-22(28)29-23(2,3)4/h5-12,15,19H,13H2,1-4H3,(H,25,28)/t15-,19+/m0/s1
InChIKeyCAAXTKZADXTPCL-HNAYVOBHSA-N
XLogP4.10
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034199
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034326
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034272
tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 178034442
[(3R)-7-[(1R)-1-hydroxyethyl]-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034142
tert-butyl N-(6-cyano-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130119912
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
[7-chloro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl] N-(2,2,2-trichloroacetyl)carbamate
CID 178034338
[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-3,4-dihydro-1,6-naphthyridin-3-yl]urea
CID 178034557
[(3R)-6-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034082
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 178034453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate (CID 178034140) is tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate is C[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(C#N)cc21.
What is the InChIKey of tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is CAAXTKZADXTPCL-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15(17-8-6-5-7-9-17)26-20-12-16(14-24)10-11-18(20)13-19(21(26)27)25-22(28)29-23(2,3)4/h5-12,15,19H,13H2,1-4H3,(H,25,28)/t15-,19+/m0/s1.
What are the key properties of tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 178034140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).