2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one

C24H29N3O2 — CID 11531261

IUPAC2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC(C)CC2)cc1
InChIInChI=1S/C24H29N3O2/c1-18-12-15-26(16-13-18)14-5-17-29-21-10-8-20(9-11-21)27-19(2)25-23-7-4-3-6-22(23)24(27)28/h3-4,6-11,18H,5,12-17H2,1-2H3
InChIKeyCCCPDTOIWNMAPS-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.19
Rot. Bonds6

About 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one

2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one (PubChem CID 11531261) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one
PubChem CID11531261
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC(C)CC2)cc1
InChIInChI=1S/C24H29N3O2/c1-18-12-15-26(16-13-18)14-5-17-29-21-10-8-20(9-11-21)27-19(2)25-23-7-4-3-6-22(23)24(27)28/h3-4,6-11,18H,5,12-17H2,1-2H3
InChIKeyCCCPDTOIWNMAPS-UHFFFAOYSA-N
XLogP4.19
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one (CID 11531261) is 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC(C)CC2)cc1.
What is the InChIKey of 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one?
The InChIKey is CCCPDTOIWNMAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18-12-15-26(16-13-18)14-5-17-29-21-10-8-20(9-11-21)27-19(2)25-23-7-4-3-6-22(23)24(27)28/h3-4,6-11,18H,5,12-17H2,1-2H3.
What are the key properties of 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one?
2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one has a molecular weight of 391.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]quinazolin-4-one is sourced from PubChem (CID 11531261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).