N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide

C28H34N4O4 — CID 58923074

IUPACN-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
SMILESCC1CN(c2ccccc2C#N)CCC1CNC(=O)C(O)C(O)C(=O)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C28H34N4O4/c1-19-18-31(23-11-6-5-10-21(23)16-29)15-13-22(19)17-30-27(35)25(33)26(34)28(36)32-14-7-12-24(32)20-8-3-2-4-9-20/h2-6,8-11,19,22,24-26,33-34H,7,12-15,17-18H2,1H3,(H,30,35)/t19?,22?,24-,25?,26?/m0/s1
InChIKeyIAOSMUWRBDUJHV-KTQXYHRUSA-N
MW490.60 g/mol
LogP2.22
Rot. Bonds7

About N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide

N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 58923074) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound NameN-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
PubChem CID58923074
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC NameN-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide
SMILESCC1CN(c2ccccc2C#N)CCC1CNC(=O)C(O)C(O)C(=O)N1CCC[C@H]1c1ccccc1
InChIInChI=1S/C28H34N4O4/c1-19-18-31(23-11-6-5-10-21(23)16-29)15-13-22(19)17-30-27(35)25(33)26(34)28(36)32-14-7-12-24(32)20-8-3-2-4-9-20/h2-6,8-11,19,22,24-26,33-34H,7,12-15,17-18H2,1H3,(H,30,35)/t19?,22?,24-,25?,26?/m0/s1
InChIKeyIAOSMUWRBDUJHV-KTQXYHRUSA-N
XLogP2.22
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide?
The IUPAC name of N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide (CID 58923074) is N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide?
The canonical SMILES for N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide is CC1CN(c2ccccc2C#N)CCC1CNC(=O)C(O)C(O)C(=O)N1CCC[C@H]1c1ccccc1.
What is the InChIKey of N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide?
The InChIKey is IAOSMUWRBDUJHV-KTQXYHRUSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-19-18-31(23-11-6-5-10-21(23)16-29)15-13-22(19)17-30-27(35)25(33)26(34)28(36)32-14-7-12-24(32)20-8-3-2-4-9-20/h2-6,8-11,19,22,24-26,33-34H,7,12-15,17-18H2,1H3,(H,30,35)/t19?,22?,24-,25?,26?/m0/s1.
What are the key properties of N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide?
N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 490.60 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 58923074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).