1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

C26H28N2O2 — CID 58267149

IUPAC1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCOc1cccc(C2(CC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)CCCC2)n1
InChIInChI=1S/C26H28N2O2/c1-19-16-22(12-15-27-19)21-10-8-20(9-11-21)17-23(29)18-26(13-3-4-14-26)24-6-5-7-25(28-24)30-2/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3
InChIKeyAXWQXUOHITXDNL-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.47
Rot. Bonds7

About 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (PubChem CID 58267149) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
PubChem CID58267149
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCOc1cccc(C2(CC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)CCCC2)n1
InChIInChI=1S/C26H28N2O2/c1-19-16-22(12-15-27-19)21-10-8-20(9-11-21)17-23(29)18-26(13-3-4-14-26)24-6-5-7-25(28-24)30-2/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3
InChIKeyAXWQXUOHITXDNL-UHFFFAOYSA-N
XLogP5.47
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The IUPAC name of 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (CID 58267149) is 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The canonical SMILES for 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is COc1cccc(C2(CC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)CCCC2)n1.
What is the InChIKey of 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The InChIKey is AXWQXUOHITXDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19-16-22(12-15-27-19)21-10-8-20(9-11-21)17-23(29)18-26(13-3-4-14-26)24-6-5-7-25(28-24)30-2/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3.
What are the key properties of 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one has a molecular weight of 400.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-methoxy-2-pyridinyl)cyclopentyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is sourced from PubChem (CID 58267149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).