1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C26H30N4O4 — CID 67067335

IUPAC1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(C=C2CCCN(CC(OC)(OC)c3ccncc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H30N4O4/c1-19-16-30(18-28-19)23-8-7-20(15-24(23)32-2)14-21-6-5-13-29(25(21)31)17-26(33-3,34-4)22-9-11-27-12-10-22/h7-12,14-16,18H,5-6,13,17H2,1-4H3
InChIKeyFTWSVHBPNUFWOZ-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.74
Rot. Bonds8

About 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 67067335) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID67067335
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(C=C2CCCN(CC(OC)(OC)c3ccncc3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H30N4O4/c1-19-16-30(18-28-19)23-8-7-20(15-24(23)32-2)14-21-6-5-13-29(25(21)31)17-26(33-3,34-4)22-9-11-27-12-10-22/h7-12,14-16,18H,5-6,13,17H2,1-4H3
InChIKeyFTWSVHBPNUFWOZ-UHFFFAOYSA-N
XLogP3.74
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 67067335) is 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(C=C2CCCN(CC(OC)(OC)c3ccncc3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is FTWSVHBPNUFWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-19-16-30(18-28-19)23-8-7-20(15-24(23)32-2)14-21-6-5-13-29(25(21)31)17-26(33-3,34-4)22-9-11-27-12-10-22/h7-12,14-16,18H,5-6,13,17H2,1-4H3.
What are the key properties of 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 462.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 67067335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).