1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione

C21H31N3O3 — CID 138379375

IUPAC1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(Cc2ccc(=O)[nH]c2)CC1)N1CCCCCC1
InChIInChI=1S/C21H31N3O3/c25-19-6-5-18(16-22-19)15-17-9-13-24(14-10-17)21(27)8-7-20(26)23-11-3-1-2-4-12-23/h5-6,16-17H,1-4,7-15H2,(H,22,25)
InChIKeySLXJXTCZHOMKFZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.34
Rot. Bonds5

About 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione

1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione (PubChem CID 138379375) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione
PubChem CID138379375
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(Cc2ccc(=O)[nH]c2)CC1)N1CCCCCC1
InChIInChI=1S/C21H31N3O3/c25-19-6-5-18(16-22-19)15-17-9-13-24(14-10-17)21(27)8-7-20(26)23-11-3-1-2-4-12-23/h5-6,16-17H,1-4,7-15H2,(H,22,25)
InChIKeySLXJXTCZHOMKFZ-UHFFFAOYSA-N
XLogP2.34
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-5-(6-oxo-1H-pyridin-3-yl)pentane-1,5-dione
CID 15985961
5-[[1-(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 138381061
5-[[1-(1-methylpyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 163304789
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
5-[[1-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-4-yl]methyl]-1H-pyridin-2-one;dihydrochloride
CID 154920097
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
N-(3-methylsulfanylphenyl)-4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidine-1-carboxamide
CID 138382404
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidine-1-carboxamide
CID 137343816
2-[2-[[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 138386833
5-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-1H-pyridin-2-one
CID 110730655
5-[[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 138382589
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione (CID 138379375) is 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(Cc2ccc(=O)[nH]c2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione?
The InChIKey is SLXJXTCZHOMKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-19-6-5-18(16-22-19)15-17-9-13-24(14-10-17)21(27)8-7-20(26)23-11-3-1-2-4-12-23/h5-6,16-17H,1-4,7-15H2,(H,22,25).
What are the key properties of 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione?
1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 373.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 138379375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).