3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one

C19H23N3O2 — CID 95132057

IUPAC3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one
SMILESCC(C)[C@@H]1C=CCN1C(=O)CCCn1cnc2ccccc2c1=O
InChIInChI=1S/C19H23N3O2/c1-14(2)17-9-5-12-22(17)18(23)10-6-11-21-13-20-16-8-4-3-7-15(16)19(21)24/h3-5,7-9,13-14,17H,6,10-12H2,1-2H3/t17-/m0/s1
InChIKeySYDJHWGNWUAAPD-KRWDZBQOSA-N
MW325.41 g/mol
LogP2.60
Rot. Bonds5

About 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one

3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one (PubChem CID 95132057) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one
PubChem CID95132057
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one
SMILESCC(C)[C@@H]1C=CCN1C(=O)CCCn1cnc2ccccc2c1=O
InChIInChI=1S/C19H23N3O2/c1-14(2)17-9-5-12-22(17)18(23)10-6-11-21-13-20-16-8-4-3-7-15(16)19(21)24/h3-5,7-9,13-14,17H,6,10-12H2,1-2H3/t17-/m0/s1
InChIKeySYDJHWGNWUAAPD-KRWDZBQOSA-N
XLogP2.60
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one?
The IUPAC name of 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one (CID 95132057) is 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one is CC(C)[C@@H]1C=CCN1C(=O)CCCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one?
The InChIKey is SYDJHWGNWUAAPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14(2)17-9-5-12-22(17)18(23)10-6-11-21-13-20-16-8-4-3-7-15(16)19(21)24/h3-5,7-9,13-14,17H,6,10-12H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one?
3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one has a molecular weight of 325.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-[(2R)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]butyl]quinazolin-4-one is sourced from PubChem (CID 95132057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).