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

C24H27Cl2N3O2 — CID 46169517

IUPAC5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(ccc(Cl)c2Cl)N3)cc1
InChIInChI=1S/C24H27Cl2N3O2/c1-2-3-4-5-16-6-8-17(9-7-16)23(31)29-14-12-24(13-15-29)27-19-11-10-18(25)21(26)20(19)22(30)28-24/h6-11,27H,2-5,12-15H2,1H3,(H,28,30)
InChIKeyLQGLQGTYXLWZHT-UHFFFAOYSA-N
MW460.41 g/mol
LogP5.51
Rot. Bonds5

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

5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 46169517) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID46169517
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(ccc(Cl)c2Cl)N3)cc1
InChIInChI=1S/C24H27Cl2N3O2/c1-2-3-4-5-16-6-8-17(9-7-16)23(31)29-14-12-24(13-15-29)27-19-11-10-18(25)21(26)20(19)22(30)28-24/h6-11,27H,2-5,12-15H2,1H3,(H,28,30)
InChIKeyLQGLQGTYXLWZHT-UHFFFAOYSA-N
XLogP5.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-1'-(2-methylpropanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875526
5,6-dichloro-1'-(2-phenylbutanoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169516
5-chloro-1'-(4-methylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875504
5-chloro-1'-(4-fluorobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46077796
5-chloro-1'-(4-methoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46077654
(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-pentylphenyl)methanone
CID 59054029
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
(4-butylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727447
5-chloro-1'-(furan-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 24716812
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(4-pentylphenyl)methanone
CID 46092847

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 46169517) is 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is CCCCCc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2c(ccc(Cl)c2Cl)N3)cc1.
What is the InChIKey of 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is LQGLQGTYXLWZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-2-3-4-5-16-6-8-17(9-7-16)23(31)29-14-12-24(13-15-29)27-19-11-10-18(25)21(26)20(19)22(30)28-24/h6-11,27H,2-5,12-15H2,1H3,(H,28,30).
What are the key properties of 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 460.41 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1'-(4-pentylbenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 46169517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).