5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C22H23Cl2N3O2 — CID 46169516

IUPAC5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCCC(C(=O)N1CCC2(CC1)NC(=O)c1c(ccc(Cl)c1Cl)N2)c1ccccc1
InChIInChI=1S/C22H23Cl2N3O2/c1-2-15(14-6-4-3-5-7-14)21(29)27-12-10-22(11-13-27)25-17-9-8-16(23)19(24)18(17)20(28)26-22/h3-9,15,25H,2,10-13H2,1H3,(H,26,28)
InChIKeyYPNRGCWLVABXKS-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.66
Rot. Bonds3

About 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 46169516) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID46169516
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCCC(C(=O)N1CCC2(CC1)NC(=O)c1c(ccc(Cl)c1Cl)N2)c1ccccc1
InChIInChI=1S/C22H23Cl2N3O2/c1-2-15(14-6-4-3-5-7-14)21(29)27-12-10-22(11-13-27)25-17-9-8-16(23)19(24)18(17)20(28)26-22/h3-9,15,25H,2,10-13H2,1H3,(H,26,28)
InChIKeyYPNRGCWLVABXKS-UHFFFAOYSA-N
XLogP4.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 46169516) is 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is CCC(C(=O)N1CCC2(CC1)NC(=O)c1c(ccc(Cl)c1Cl)N2)c1ccccc1.
What is the InChIKey of 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is YPNRGCWLVABXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-2-15(14-6-4-3-5-7-14)21(29)27-12-10-22(11-13-27)25-17-9-8-16(23)19(24)18(17)20(28)26-22/h3-9,15,25H,2,10-13H2,1H3,(H,26,28).
What are the key properties of 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 432.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 46169516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).