2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one

C18H25N3O2 — CID 126794965

IUPAC2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one
SMILESCCC1(CO)CCCN(Cc2nc3ccccc3c(=O)n2C)C1
InChIInChI=1S/C18H25N3O2/c1-3-18(13-22)9-6-10-21(12-18)11-16-19-15-8-5-4-7-14(15)17(23)20(16)2/h4-5,7-8,22H,3,6,9-13H2,1-2H3
InChIKeyQKKWCELIQOGAMJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.92
Rot. Bonds4

About 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one

2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one (PubChem CID 126794965) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one
PubChem CID126794965
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one
SMILESCCC1(CO)CCCN(Cc2nc3ccccc3c(=O)n2C)C1
InChIInChI=1S/C18H25N3O2/c1-3-18(13-22)9-6-10-21(12-18)11-16-19-15-8-5-4-7-14(15)17(23)20(16)2/h4-5,7-8,22H,3,6,9-13H2,1-2H3
InChIKeyQKKWCELIQOGAMJ-UHFFFAOYSA-N
XLogP1.92
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one (CID 126794965) is 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one is CCC1(CO)CCCN(Cc2nc3ccccc3c(=O)n2C)C1.
What is the InChIKey of 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one?
The InChIKey is QKKWCELIQOGAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-18(13-22)9-6-10-21(12-18)11-16-19-15-8-5-4-7-14(15)17(23)20(16)2/h4-5,7-8,22H,3,6,9-13H2,1-2H3.
What are the key properties of 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one?
2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one has a molecular weight of 315.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 126794965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).