1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one

C21H33N3O2 — CID 155529555

IUPAC1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(N2CCC(c3ncccc3OC)CC2)CC1
InChIInChI=1S/C21H33N3O2/c1-3-6-20(25)24-13-5-7-18(11-16-24)23-14-9-17(10-15-23)21-19(26-2)8-4-12-22-21/h4,8,12,17-18H,3,5-7,9-11,13-16H2,1-2H3
InChIKeyABPDXVBJHAUXMG-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.45
Rot. Bonds5

About 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one

1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one (PubChem CID 155529555) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one
PubChem CID155529555
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(N2CCC(c3ncccc3OC)CC2)CC1
InChIInChI=1S/C21H33N3O2/c1-3-6-20(25)24-13-5-7-18(11-16-24)23-14-9-17(10-15-23)21-19(26-2)8-4-12-22-21/h4,8,12,17-18H,3,5-7,9-11,13-16H2,1-2H3
InChIKeyABPDXVBJHAUXMG-UHFFFAOYSA-N
XLogP3.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one (CID 155529555) is 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one is CCCC(=O)N1CCCC(N2CCC(c3ncccc3OC)CC2)CC1.
What is the InChIKey of 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one?
The InChIKey is ABPDXVBJHAUXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-3-6-20(25)24-13-5-7-18(11-16-24)23-14-9-17(10-15-23)21-19(26-2)8-4-12-22-21/h4,8,12,17-18H,3,5-7,9-11,13-16H2,1-2H3.
What are the key properties of 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one?
1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one has a molecular weight of 359.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]azepan-1-yl]butan-1-one is sourced from PubChem (CID 155529555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).