benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C31H33N3O4 — CID 66573532

IUPACbenzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C31H33N3O4/c1-2-32(26-15-17-27(18-16-26)33-19-9-8-14-29(33)35)30(36)28-20-24-12-6-7-13-25(24)21-34(28)31(37)38-22-23-10-4-3-5-11-23/h3-7,10-13,15-18,28H,2,8-9,14,19-22H2,1H3/t28-/m0/s1
InChIKeyHLJPBINOSHINQS-NDEPHWFRSA-N
MW511.62 g/mol
LogP5.32
Rot. Bonds6

About benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66573532) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66573532
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Namebenzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C31H33N3O4/c1-2-32(26-15-17-27(18-16-26)33-19-9-8-14-29(33)35)30(36)28-20-24-12-6-7-13-25(24)21-34(28)31(37)38-22-23-10-4-3-5-11-23/h3-7,10-13,15-18,28H,2,8-9,14,19-22H2,1H3/t28-/m0/s1
InChIKeyHLJPBINOSHINQS-NDEPHWFRSA-N
XLogP5.32
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

((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
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-benzyloxycarbonylpiperidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 15978897
benzyl 7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 132060763
benzyl 7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 132060770
benzyl 7-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 132060775
benzyl 7-(4-cyclopentylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 132060776
benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 3113591
{(S)-1-[(S)-1-Benzyl-2-(4-piperidin-1-yl-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 10437715
((R)-3-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382185
2-{(S)-3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-pyrrolidine-1-carboxylic acid benzyl ester
CID 44382949
((R)-1-{3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-ethyl)-carbamic acid benzyl ester
CID 44383255

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66573532) is benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HLJPBINOSHINQS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-2-32(26-15-17-27(18-16-26)33-19-9-8-14-29(33)35)30(36)28-20-24-12-6-7-13-25(24)21-34(28)31(37)38-22-23-10-4-3-5-11-23/h3-7,10-13,15-18,28H,2,8-9,14,19-22H2,1H3/t28-/m0/s1.
What are the key properties of benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[ethyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66573532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).