7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one

C18H22N4O2 — CID 166555504

IUPAC7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one
SMILESCN1CCC(O)(Cn2cnc3cc(C#CCN)ccc3c2=O)CC1
InChIInChI=1S/C18H22N4O2/c1-21-9-6-18(24,7-10-21)12-22-13-20-16-11-14(3-2-8-19)4-5-15(16)17(22)23/h4-5,11,13,24H,6-10,12,19H2,1H3
InChIKeyKQENCVCPAZDOKP-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.16
Rot. Bonds2

About 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one

7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one (PubChem CID 166555504) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one
PubChem CID166555504
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one
SMILESCN1CCC(O)(Cn2cnc3cc(C#CCN)ccc3c2=O)CC1
InChIInChI=1S/C18H22N4O2/c1-21-9-6-18(24,7-10-21)12-22-13-20-16-11-14(3-2-8-19)4-5-15(16)17(22)23/h4-5,11,13,24H,6-10,12,19H2,1H3
InChIKeyKQENCVCPAZDOKP-UHFFFAOYSA-N
XLogP0.16
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one (CID 166555504) is 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one is CN1CCC(O)(Cn2cnc3cc(C#CCN)ccc3c2=O)CC1.
What is the InChIKey of 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one?
The InChIKey is KQENCVCPAZDOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21-9-6-18(24,7-10-21)12-22-13-20-16-11-14(3-2-8-19)4-5-15(16)17(22)23/h4-5,11,13,24H,6-10,12,19H2,1H3.
What are the key properties of 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one?
7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one has a molecular weight of 326.40 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminoprop-1-ynyl)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 166555504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).