1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

C19H30N4O2 — CID 126940793

IUPAC1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCc1cncn(CC2CCN(CC3CCCCC(=O)N3C)CC2)c1=O
InChIInChI=1S/C19H30N4O2/c1-15-11-20-14-23(19(15)25)12-16-7-9-22(10-8-16)13-17-5-3-4-6-18(24)21(17)2/h11,14,16-17H,3-10,12-13H2,1-2H3
InChIKeyDMSAPSRIFHVLRB-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.66
Rot. Bonds4

About 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one

1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126940793) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126940793
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCc1cncn(CC2CCN(CC3CCCCC(=O)N3C)CC2)c1=O
InChIInChI=1S/C19H30N4O2/c1-15-11-20-14-23(19(15)25)12-16-7-9-22(10-8-16)13-17-5-3-4-6-18(24)21(17)2/h11,14,16-17H,3-10,12-13H2,1-2H3
InChIKeyDMSAPSRIFHVLRB-UHFFFAOYSA-N
XLogP1.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one (CID 126940793) is 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is Cc1cncn(CC2CCN(CC3CCCCC(=O)N3C)CC2)c1=O.
What is the InChIKey of 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is DMSAPSRIFHVLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-11-20-14-23(19(15)25)12-16-7-9-22(10-8-16)13-17-5-3-4-6-18(24)21(17)2/h11,14,16-17H,3-10,12-13H2,1-2H3.
What are the key properties of 1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one?
1-methyl-7-[[4-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 346.48 g/mol, XLogP of 1.66, 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-[(5-methyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126940793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).