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

C25H24N2O3 — CID 3113596

IUPACbenzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=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)
InChIKeyIXIIPOUGTRLYSZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.70
Rot. Bonds4

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

benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 3113596) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID3113596
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Namebenzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=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)
InChIKeyIXIIPOUGTRLYSZ-UHFFFAOYSA-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

(3R)-Methylcarbamoyl-7-sulfoamino-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester
CID 5327153
benzyl N-[(1S)-1-{[(2S)-1-[(2E)-N-(carbamoylmethyl)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enehydrazido]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamate
CID 24825294
((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-ethyl)-carbamic acid benzyl ester
CID 44382187
((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382238
(S)-benzyl 8-(hydroxyamino)-1,8-dioxo-1-(phenylamino)octan-2-ylcarbamate
CID 9931544
N-(4-benzoylphenyl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10052376
N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10094962
N-(4-Benzoyl-phenyl)-2-[4-(2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-acetamide
CID 10096226
N-(4-cyclohexylphenyl)-2-[4-(7-fluoro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide
CID 10368752
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-benzyloxycarbonylpiperidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 15978897
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 46830228
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46830229

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 3113596) is benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccccc1NC(=O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IXIIPOUGTRLYSZ-UHFFFAOYSA-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).
What are the key properties of benzyl 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 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 3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 3113596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).