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

C30H31N3O4 — CID 66574391

IUPACbenzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C30H31N3O4/c1-31(25-14-16-26(17-15-25)32-18-8-7-13-28(32)34)29(35)27-19-23-11-5-6-12-24(23)20-33(27)30(36)37-21-22-9-3-2-4-10-22/h2-6,9-12,14-17,27H,7-8,13,18-21H2,1H3/t27-/m0/s1
InChIKeyAKEJVMCGNWDUGT-MHZLTWQESA-N
MW497.60 g/mol
LogP4.93
Rot. Bonds5

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

benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66574391) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66574391
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Namebenzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C30H31N3O4/c1-31(25-14-16-26(17-15-25)32-18-8-7-13-28(32)34)29(35)27-19-23-11-5-6-12-24(23)20-33(27)30(36)37-21-22-9-3-2-4-10-22/h2-6,9-12,14-17,27H,7-8,13,18-21H2,1H3/t27-/m0/s1
InChIKeyAKEJVMCGNWDUGT-MHZLTWQESA-N
XLogP4.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66574391) is benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AKEJVMCGNWDUGT-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N3O4/c1-31(25-14-16-26(17-15-25)32-18-8-7-13-28(32)34)29(35)27-19-23-11-5-6-12-24(23)20-33(27)30(36)37-21-22-9-3-2-4-10-22/h2-6,9-12,14-17,27H,7-8,13,18-21H2,1H3/t27-/m0/s1.
What are the key properties of benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[methyl-[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66574391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).