3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one

C18H29N5O3 — CID 56750330

IUPAC3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one
SMILESCOCCN1CCCC(O)(CN2CCCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C18H29N5O3/c1-26-14-13-22-9-2-5-18(25,16(22)24)15-21-8-4-10-23(12-11-21)17-19-6-3-7-20-17/h3,6-7,25H,2,4-5,8-15H2,1H3
InChIKeyBFJKCWJPVJPCGC-UHFFFAOYSA-N
MW363.46 g/mol
LogP-0.01
Rot. Bonds6

About 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one

3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one (PubChem CID 56750330) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one
PubChem CID56750330
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one
SMILESCOCCN1CCCC(O)(CN2CCCN(c3ncccn3)CC2)C1=O
InChIInChI=1S/C18H29N5O3/c1-26-14-13-22-9-2-5-18(25,16(22)24)15-21-8-4-10-23(12-11-21)17-19-6-3-7-20-17/h3,6-7,25H,2,4-5,8-15H2,1H3
InChIKeyBFJKCWJPVJPCGC-UHFFFAOYSA-N
XLogP-0.01
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one?
The IUPAC name of 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one (CID 56750330) is 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one.
What is the SMILES notation for 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one?
The canonical SMILES for 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one is COCCN1CCCC(O)(CN2CCCN(c3ncccn3)CC2)C1=O.
What is the InChIKey of 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one?
The InChIKey is BFJKCWJPVJPCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-26-14-13-22-9-2-5-18(25,16(22)24)15-21-8-4-10-23(12-11-21)17-19-6-3-7-20-17/h3,6-7,25H,2,4-5,8-15H2,1H3.
What are the key properties of 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one?
3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one has a molecular weight of 363.46 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-methoxyethyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one is sourced from PubChem (CID 56750330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).