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

C24H29N3O2 — CID 24951038

IUPAC2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@H](C)C2)cc1
InChIInChI=1S/C24H29N3O2/c1-18-7-5-14-26(17-18)15-6-16-29-21-12-10-20(11-13-21)27-19(2)25-23-9-4-3-8-22(23)24(27)28/h3-4,8-13,18H,5-7,14-17H2,1-2H3/t18-/m0/s1
InChIKeyJJPQJBHHIMNRNW-SFHVURJKSA-N
MW391.52 g/mol
LogP4.19
Rot. Bonds6

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

2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one (PubChem CID 24951038) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one
PubChem CID24951038
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@H](C)C2)cc1
InChIInChI=1S/C24H29N3O2/c1-18-7-5-14-26(17-18)15-6-16-29-21-12-10-20(11-13-21)27-19(2)25-23-9-4-3-8-22(23)24(27)28/h3-4,8-13,18H,5-7,14-17H2,1-2H3/t18-/m0/s1
InChIKeyJJPQJBHHIMNRNW-SFHVURJKSA-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-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one (CID 24951038) is 2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@H](C)C2)cc1.
What is the InChIKey of 2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one?
The InChIKey is JJPQJBHHIMNRNW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18-7-5-14-26(17-18)15-6-16-29-21-12-10-20(11-13-21)27-19(2)25-23-9-4-3-8-22(23)24(27)28/h3-4,8-13,18H,5-7,14-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-methyl-3-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one?
2-methyl-3-[4-[3-[(3S)-3-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-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]quinazolin-4-one is sourced from PubChem (CID 24951038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).