tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate

C22H26N2O4 — CID 22868936

IUPACtert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3ccccc32)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)23-18-13-16-7-5-6-8-19(16)24(20(18)25)14-15-9-11-17(27-4)12-10-15/h5-12,18H,13-14H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyNURGBBASEJSMKT-SFHVURJKSA-N
MW382.46 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 22868936) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID22868936
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3ccccc32)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)23-18-13-16-7-5-6-8-19(16)24(20(18)25)14-15-9-11-17(27-4)12-10-15/h5-12,18H,13-14H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyNURGBBASEJSMKT-SFHVURJKSA-N
XLogP3.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609050
tert-butyl N-[(3R)-7-bromo-8-fluoro-5-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 170786639
tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609255
tert-butyl N-[1-[[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclobutyl]carbamate
CID 46189899
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933
tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134608940
tert-butyl N-[(S)-[(3S)-1-benzyl-3-nitro-2-oxo-4H-quinolin-3-yl]-(4-methoxyphenyl)methyl]carbamate
CID 132547379
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 19025583
tert-butyl N-[(4S)-2-(1H-benzimidazol-2-ylmethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]carbamate
CID 11640078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate (CID 22868936) is tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate is COc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is NURGBBASEJSMKT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)23-18-13-16-7-5-6-8-19(16)24(20(18)25)14-15-9-11-17(27-4)12-10-15/h5-12,18H,13-14H2,1-4H3,(H,23,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 382.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 22868936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).