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

C24H30N2O4 — CID 155783241

IUPACtert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)25-21(13-17-9-5-4-6-10-17)22(28)26-15-19-12-8-7-11-18(19)14-20(26)16-27/h4-12,20-21,27H,13-16H2,1-3H3,(H,25,29)/t20-,21?/m0/s1
InChIKeyWKNGFSBBDAXCJT-BGERDNNASA-N
MW410.51 g/mol
LogP3.07
Rot. Bonds5

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

tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 155783241) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID155783241
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nametert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)25-21(13-17-9-5-4-6-10-17)22(28)26-15-19-12-8-7-11-18(19)14-20(26)16-27/h4-12,20-21,27H,13-16H2,1-3H3,(H,25,29)/t20-,21?/m0/s1
InChIKeyWKNGFSBBDAXCJT-BGERDNNASA-N
XLogP3.07
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
tert-butyl N-[(2S)-1-(1,4-dihydro-2,3-benzoxazin-3-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 140610081
tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 10819408
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
methyl (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10552808
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 155783241) is tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1CO.
What is the InChIKey of tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is WKNGFSBBDAXCJT-BGERDNNASA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(2,3)30-23(29)25-21(13-17-9-5-4-6-10-17)22(28)26-15-19-12-8-7-11-18(19)14-20(26)16-27/h4-12,20-21,27H,13-16H2,1-3H3,(H,25,29)/t20-,21?/m0/s1.
What are the key properties of tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155783241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).