1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one

C27H28N2O3 — CID 25246820

IUPAC1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
SMILESCOc1ccccc1/C=C(\C(=O)N1CCC(Cc2ccccc2)CC1)n1ccccc1=O
InChIInChI=1S/C27H28N2O3/c1-32-25-12-6-5-11-23(25)20-24(29-16-8-7-13-26(29)30)27(31)28-17-14-22(15-18-28)19-21-9-3-2-4-10-21/h2-13,16,20,22H,14-15,17-19H2,1H3/b24-20+
InChIKeyJJBKXGYZGOSKBG-HIXSDJFHSA-N
MW428.53 g/mol
LogP4.34
Rot. Bonds6

About 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one

1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one (PubChem CID 25246820) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
PubChem CID25246820
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one
SMILESCOc1ccccc1/C=C(\C(=O)N1CCC(Cc2ccccc2)CC1)n1ccccc1=O
InChIInChI=1S/C27H28N2O3/c1-32-25-12-6-5-11-23(25)20-24(29-16-8-7-13-26(29)30)27(31)28-17-14-22(15-18-28)19-21-9-3-2-4-10-21/h2-13,16,20,22H,14-15,17-19H2,1H3/b24-20+
InChIKeyJJBKXGYZGOSKBG-HIXSDJFHSA-N
XLogP4.34
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The IUPAC name of 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one (CID 25246820) is 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one.
What is the SMILES notation for 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The canonical SMILES for 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one is COc1ccccc1/C=C(\C(=O)N1CCC(Cc2ccccc2)CC1)n1ccccc1=O.
What is the InChIKey of 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
The InChIKey is JJBKXGYZGOSKBG-HIXSDJFHSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-32-25-12-6-5-11-23(25)20-24(29-16-8-7-13-26(29)30)27(31)28-17-14-22(15-18-28)19-21-9-3-2-4-10-21/h2-13,16,20,22H,14-15,17-19H2,1H3/b24-20+.
What are the key properties of 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one?
1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one has a molecular weight of 428.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-benzylpiperidin-1-yl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]pyridin-2-one is sourced from PubChem (CID 25246820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).