2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

C18H29N3O3 — CID 70743116

IUPAC2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCOCC(O)(CN3CCCC3)C2)c(C)c1=O
InChIInChI=1S/C18H29N3O3/c1-14-9-19-16(15(2)17(14)22)10-21-7-8-24-13-18(23,12-21)11-20-5-3-4-6-20/h9,23H,3-8,10-13H2,1-2H3,(H,19,22)
InChIKeyXAOBQKQFVRFAMX-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.65
Rot. Bonds4

About 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 70743116) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID70743116
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCOCC(O)(CN3CCCC3)C2)c(C)c1=O
InChIInChI=1S/C18H29N3O3/c1-14-9-19-16(15(2)17(14)22)10-21-7-8-24-13-18(23,12-21)11-20-5-3-4-6-20/h9,23H,3-8,10-13H2,1-2H3,(H,19,22)
InChIKeyXAOBQKQFVRFAMX-UHFFFAOYSA-N
XLogP0.65
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 70743116) is 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is Cc1c[nH]c(CN2CCOCC(O)(CN3CCCC3)C2)c(C)c1=O.
What is the InChIKey of 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is XAOBQKQFVRFAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-9-19-16(15(2)17(14)22)10-21-7-8-24-13-18(23,12-21)11-20-5-3-4-6-20/h9,23H,3-8,10-13H2,1-2H3,(H,19,22).
What are the key properties of 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 335.45 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 70743116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).