tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C33H38N2O5 — CID 118329442

IUPACtert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cccc([C@@H](C)N(Cc2ccc(C(C)=O)cc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H38N2O5/c1-22(26-12-9-13-29(18-26)39-6)34(20-24-14-16-25(17-15-24)23(2)36)31(37)30-19-27-10-7-8-11-28(27)21-35(30)32(38)40-33(3,4)5/h7-18,22,30H,19-21H2,1-6H3/t22-,30+/m1/s1
InChIKeyPFBLOVNBUUPWTI-RCRUUEGKSA-N
MW542.68 g/mol
LogP6.35
Rot. Bonds7

About tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118329442) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID118329442
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Nametert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cccc([C@@H](C)N(Cc2ccc(C(C)=O)cc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H38N2O5/c1-22(26-12-9-13-29(18-26)39-6)34(20-24-14-16-25(17-15-24)23(2)36)31(37)30-19-27-10-7-8-11-28(27)21-35(30)32(38)40-33(3,4)5/h7-18,22,30H,19-21H2,1-6H3/t22-,30+/m1/s1
InChIKeyPFBLOVNBUUPWTI-RCRUUEGKSA-N
XLogP6.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[[2-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoate
CID 118323232
tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 126722978
tert-butyl 3-[(3-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900995
4-[[[(1R)-1-(2-fluorophenyl)ethyl]-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 118323214
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
methyl 4-[[1-(2,3-difluorophenyl)ethyl-[2-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 123408623
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4907314
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 41076275

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118329442) is tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cccc([C@@H](C)N(Cc2ccc(C(C)=O)cc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PFBLOVNBUUPWTI-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-22(26-12-9-13-29(18-26)39-6)34(20-24-14-16-25(17-15-24)23(2)36)31(37)30-19-27-10-7-8-11-28(27)21-35(30)32(38)40-33(3,4)5/h7-18,22,30H,19-21H2,1-6H3/t22-,30+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118329442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).