benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H24N2O3 — CID 1118332

IUPACbenzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O3/c1-18-9-5-8-14-22(18)26-24(28)23-15-20-12-6-7-13-21(20)16-27(23)25(29)30-17-19-10-3-2-4-11-19/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m1/s1
InChIKeyIXIIPOUGTRLYSZ-HSZRJFAPSA-N
MW400.48 g/mol
LogP4.70
Rot. Bonds4

About benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 1118332) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID1118332
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Namebenzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O3/c1-18-9-5-8-14-22(18)26-24(28)23-15-20-12-6-7-13-21(20)16-27(23)25(29)30-17-19-10-3-2-4-11-19/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m1/s1
InChIKeyIXIIPOUGTRLYSZ-HSZRJFAPSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126010583
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
benzyl (2R,4R)-4-hydroxy-2-[(4-iodo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123819
benzyl (2S,4S)-2-[(5-chloro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126011687
benzyl (4R)-4-[(2,6-dimethylphenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 53243017
benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418
1-benzyl-N-(2-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387638

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 1118332) is benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccccc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IXIIPOUGTRLYSZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-18-9-5-8-14-22(18)26-24(28)23-15-20-12-6-7-13-21(20)16-27(23)25(29)30-17-19-10-3-2-4-11-19/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m1/s1.
What are the key properties of benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 1118332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).