benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H22N2O3 — CID 40548466

IUPACbenzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Nc1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N2O3/c27-23(25-21-13-5-2-6-14-21)22-15-19-11-7-8-12-20(19)16-26(22)24(28)29-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,25,27)/t22-/m1/s1
InChIKeyZYEFBWCABVZYQW-JOCHJYFZSA-N
MW386.45 g/mol
LogP4.39
Rot. Bonds4

About benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 40548466) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID40548466
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Namebenzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(Nc1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N2O3/c27-23(25-21-13-5-2-6-14-21)22-15-19-11-7-8-12-20(19)16-26(22)24(28)29-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,25,27)/t22-/m1/s1
InChIKeyZYEFBWCABVZYQW-JOCHJYFZSA-N
XLogP4.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 1118332
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
benzyl (3R)-3-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126010583
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
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (5R)-2-oxo-5-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684653
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 3-[amino-(3-carbamoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66900643
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 40548466) is benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(Nc1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZYEFBWCABVZYQW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N2O3/c27-23(25-21-13-5-2-6-14-21)22-15-19-11-7-8-12-20(19)16-26(22)24(28)29-17-18-9-3-1-4-10-18/h1-14,22H,15-17H2,(H,25,27)/t22-/m1/s1.
What are the key properties of benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 40548466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).