3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C19H30N4O3 — CID 126945044

IUPAC3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnccc3=O)CC2)C1
InChIInChI=1S/C19H30N4O3/c1-16(24)22-9-3-2-7-19(26,14-22)13-21-10-5-17(6-11-21)12-23-15-20-8-4-18(23)25/h4,8,15,17,26H,2-3,5-7,9-14H2,1H3
InChIKeyGWXZLUIEKIKYFE-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.72
Rot. Bonds4

About 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126945044) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126945044
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnccc3=O)CC2)C1
InChIInChI=1S/C19H30N4O3/c1-16(24)22-9-3-2-7-19(26,14-22)13-21-10-5-17(6-11-21)12-23-15-20-8-4-18(23)25/h4,8,15,17,26H,2-3,5-7,9-14H2,1H3
InChIKeyGWXZLUIEKIKYFE-UHFFFAOYSA-N
XLogP0.72
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126945044) is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is CC(=O)N1CCCCC(O)(CN2CCC(Cn3cnccc3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is GWXZLUIEKIKYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-16(24)22-9-3-2-7-19(26,14-22)13-21-10-5-17(6-11-21)12-23-15-20-8-4-18(23)25/h4,8,15,17,26H,2-3,5-7,9-14H2,1H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 362.47 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126945044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).