tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate

C30H34N2O4 — CID 139624521

IUPACtert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCc3ccccc3C2c2ccccc2)cc1
InChIInChI=1S/C30H34N2O4/c1-30(2,3)36-29(34)31-26(20-21-14-16-24(35-4)17-15-21)28(33)32-19-18-22-10-8-9-13-25(22)27(32)23-11-6-5-7-12-23/h5-17,26-27H,18-20H2,1-4H3,(H,31,34)/t26-,27?/m0/s1
InChIKeyVYEOSCMXEBCYKL-QBHOUYDASA-N
MW486.61 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate (PubChem CID 139624521) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate
PubChem CID139624521
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Nametert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate
SMILESCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCc3ccccc3C2c2ccccc2)cc1
InChIInChI=1S/C30H34N2O4/c1-30(2,3)36-29(34)31-26(20-21-14-16-24(35-4)17-15-21)28(33)32-19-18-22-10-8-9-13-25(22)27(32)23-11-6-5-7-12-23/h5-17,26-27H,18-20H2,1-4H3,(H,31,34)/t26-,27?/m0/s1
InChIKeyVYEOSCMXEBCYKL-QBHOUYDASA-N
XLogP5.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118183362
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155783241
tert-butyl N-[(2R)-1-oxo-1-[(2R)-3-oxo-2-phenylsulfanylpyrrolidin-1-yl]-3-phenylpropan-2-yl]carbamate
CID 101067193
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-1-[(2S)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 175670844
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 166251862
tert-butyl N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 11124040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate (CID 139624521) is tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate is COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCc3ccccc3C2c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate?
The InChIKey is VYEOSCMXEBCYKL-QBHOUYDASA-N. The full InChI is InChI=1S/C30H34N2O4/c1-30(2,3)36-29(34)31-26(20-21-14-16-24(35-4)17-15-21)28(33)32-19-18-22-10-8-9-13-25(22)27(32)23-11-6-5-7-12-23/h5-17,26-27H,18-20H2,1-4H3,(H,31,34)/t26-,27?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 139624521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).