1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one

C28H28N4O — CID 10812840

IUPAC1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H28N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,18-19,22H,13-14,16-17,20H2,1H3
InChIKeyHAKCLDMFKDHVOI-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.11
Rot. Bonds5

About 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one

1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one (PubChem CID 10812840) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one
PubChem CID10812840
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H28N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,18-19,22H,13-14,16-17,20H2,1H3
InChIKeyHAKCLDMFKDHVOI-UHFFFAOYSA-N
XLogP5.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.11
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-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one?
The IUPAC name of 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one (CID 10812840) is 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one?
The canonical SMILES for 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one is Cc1nc2cnccc2n1CC1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one?
The InChIKey is HAKCLDMFKDHVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,18-19,22H,13-14,16-17,20H2,1H3.
What are the key properties of 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one?
1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one has a molecular weight of 436.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 10812840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).