[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone

C25H24N4O2 — CID 44516014

IUPAC[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C25H24N4O2/c1-19-6-11-24(27-18-19)28-13-15-29(16-14-28)25(30)21-8-10-23(31-2)20(17-21)7-9-22-5-3-4-12-26-22/h3-6,8,10-12,17-18H,13-16H2,1-2H3
InChIKeyMHQMOOAYDCKINC-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.16
Rot. Bonds3

About [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 44516014) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID44516014
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C25H24N4O2/c1-19-6-11-24(27-18-19)28-13-15-29(16-14-28)25(30)21-8-10-23(31-2)20(17-21)7-9-22-5-3-4-12-26-22/h3-6,8,10-12,17-18H,13-16H2,1-2H3
InChIKeyMHQMOOAYDCKINC-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone (CID 44516014) is [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1C#Cc1ccccn1.
What is the InChIKey of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is MHQMOOAYDCKINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-19-6-11-24(27-18-19)28-13-15-29(16-14-28)25(30)21-8-10-23(31-2)20(17-21)7-9-22-5-3-4-12-26-22/h3-6,8,10-12,17-18H,13-16H2,1-2H3.
What are the key properties of [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone?
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 412.49 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 44516014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).