1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

C18H28N4O2 — CID 126944890

IUPAC1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnccc2=O)CC1
InChIInChI=1S/C18H28N4O2/c1-20-16(4-2-3-5-17(20)23)13-21-10-7-15(8-11-21)12-22-14-19-9-6-18(22)24/h6,9,14-16H,2-5,7-8,10-13H2,1H3
InChIKeyKIMLNJHEMACUDI-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.36
Rot. Bonds4

About 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126944890) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126944890
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnccc2=O)CC1
InChIInChI=1S/C18H28N4O2/c1-20-16(4-2-3-5-17(20)23)13-21-10-7-15(8-11-21)12-22-14-19-9-6-18(22)24/h6,9,14-16H,2-5,7-8,10-13H2,1H3
InChIKeyKIMLNJHEMACUDI-UHFFFAOYSA-N
XLogP1.36
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-Methyl-7-[(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]azepan-2-one
CID 126943548
7-[(4-{[4-(Difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]-1-methylazepan-2-one
CID 126943989
3-({1-[(1r,4r)-4-Methylcyclohexanecarbonyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944771
7-({4-[(5-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126940792
1-Methyl-7-({4-[(5-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)azepan-2-one
CID 126940793
1-(2-{4-[(5-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}ethyl)azepan-2-one
CID 126940902
1-Methyl-3-{4-[(5-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}azepan-2-one
CID 126940910
7-({4-[(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)-1-methylazepan-2-one
CID 126941257
1-Methyl-7-[(4-{[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]azepan-2-one
CID 126942200
7-({4-[(4-Tert-butyl-6-oxo-1,6-dihydropyrimidin-1-yl)methyl]piperidin-1-yl}methyl)-1-methylazepan-2-one
CID 126944440
3-{[1-(2-Cyclopentylacetyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944706
3-({1-[2-(Azepan-1-yl)ethyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944873

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (CID 126944890) is 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is CN1C(=O)CCCCC1CN1CCC(Cn2cnccc2=O)CC1.
What is the InChIKey of 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is KIMLNJHEMACUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-20-16(4-2-3-5-17(20)23)13-21-10-7-15(8-11-21)12-22-14-19-9-6-18(22)24/h6,9,14-16H,2-5,7-8,10-13H2,1H3.
What are the key properties of 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 332.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[[4-[(6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126944890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).