2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C19H28N4O — CID 166595699

IUPAC2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCC2CC(c3ccccc3)NN2)NC2CCCCC12
InChIInChI=1S/C19H28N4O/c24-19-15-8-4-5-9-16(15)20-18(21-19)11-10-14-12-17(23-22-14)13-6-2-1-3-7-13/h1-3,6-7,14-18,20,22-23H,4-5,8-12H2,(H,21,24)
InChIKeyRFBPATUDJAHEOY-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.98
Rot. Bonds4

About 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 166595699) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID166595699
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCC2CC(c3ccccc3)NN2)NC2CCCCC12
InChIInChI=1S/C19H28N4O/c24-19-15-8-4-5-9-16(15)20-18(21-19)11-10-14-12-17(23-22-14)13-6-2-1-3-7-13/h1-3,6-7,14-18,20,22-23H,4-5,8-12H2,(H,21,24)
InChIKeyRFBPATUDJAHEOY-UHFFFAOYSA-N
XLogP1.98
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 166595699) is 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCC2CC(c3ccccc3)NN2)NC2CCCCC12.
What is the InChIKey of 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is RFBPATUDJAHEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c24-19-15-8-4-5-9-16(15)20-18(21-19)11-10-14-12-17(23-22-14)13-6-2-1-3-7-13/h1-3,6-7,14-18,20,22-23H,4-5,8-12H2,(H,21,24).
What are the key properties of 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 328.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-phenylpyrazolidin-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 166595699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).