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

C20H30N4O2 — CID 126941726

IUPAC7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESO=C1CCCCC(CN2CCC(Cn3cnc(C4CC4)cc3=O)CC2)N1
InChIInChI=1S/C20H30N4O2/c25-19-4-2-1-3-17(22-19)13-23-9-7-15(8-10-23)12-24-14-21-18(11-20(24)26)16-5-6-16/h11,14-17H,1-10,12-13H2,(H,22,25)
InChIKeyNCNRYDSMMMBDRF-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.89
Rot. Bonds5

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

7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126941726) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126941726
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESO=C1CCCCC(CN2CCC(Cn3cnc(C4CC4)cc3=O)CC2)N1
InChIInChI=1S/C20H30N4O2/c25-19-4-2-1-3-17(22-19)13-23-9-7-15(8-10-23)12-24-14-21-18(11-20(24)26)16-5-6-16/h11,14-17H,1-10,12-13H2,(H,22,25)
InChIKeyNCNRYDSMMMBDRF-UHFFFAOYSA-N
XLogP1.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (CID 126941726) is 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is O=C1CCCCC(CN2CCC(Cn3cnc(C4CC4)cc3=O)CC2)N1.
What is the InChIKey of 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is NCNRYDSMMMBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c25-19-4-2-1-3-17(22-19)13-23-9-7-15(8-10-23)12-24-14-21-18(11-20(24)26)16-5-6-16/h11,14-17H,1-10,12-13H2,(H,22,25).
What are the key properties of 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 358.49 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126941726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).