3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one

C23H22N6O2 — CID 86264936

IUPAC3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccccc2c1=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C23H22N6O2/c30-22(11-13-28-16-24-20-9-5-4-8-19(20)23(28)31)27-12-10-18(14-27)29-15-21(25-26-29)17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2
InChIKeyLEOFLUNPDMXIET-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.52
Rot. Bonds5

About 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one

3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one (PubChem CID 86264936) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
PubChem CID86264936
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccccc2c1=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C23H22N6O2/c30-22(11-13-28-16-24-20-9-5-4-8-19(20)23(28)31)27-12-10-18(14-27)29-15-21(25-26-29)17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2
InChIKeyLEOFLUNPDMXIET-UHFFFAOYSA-N
XLogP2.52
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-phenylsulfanyl-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 86264909
3-(benzenesulfonyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149932
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholine-2-carboxylic acid
CID 119239315
3-[3-oxo-3-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]quinazolin-4-one
CID 47092221
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
2-(1-adamantyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150012
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
2-(2-fluorophenoxy)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121149899
2-[4-[3-(4-oxoquinazolin-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 119248183
3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one;hydrochloride
CID 119578876

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one?
The IUPAC name of 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one (CID 86264936) is 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one?
The canonical SMILES for 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one is O=C(CCn1cnc2ccccc2c1=O)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one?
The InChIKey is LEOFLUNPDMXIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-22(11-13-28-16-24-20-9-5-4-8-19(20)23(28)31)27-12-10-18(14-27)29-15-21(25-26-29)17-6-2-1-3-7-17/h1-9,15-16,18H,10-14H2.
What are the key properties of 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one?
3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one has a molecular weight of 414.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 86264936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).