7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C21H22ClN3O4 — CID 42875425

IUPAC7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCOc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)c1
InChIInChI=1S/C21H22ClN3O4/c1-28-15-9-13(10-16(12-15)29-2)20(27)25-7-5-21(6-8-25)23-18-11-14(22)3-4-17(18)19(26)24-21/h3-4,9-12,23H,5-8H2,1-2H3,(H,24,26)
InChIKeyBCBNTBAFRYHZKM-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.14
Rot. Bonds3

About 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 42875425) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID42875425
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCOc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)c1
InChIInChI=1S/C21H22ClN3O4/c1-28-15-9-13(10-16(12-15)29-2)20(27)25-7-5-21(6-8-25)23-18-11-14(22)3-4-17(18)19(26)24-21/h3-4,9-12,23H,5-8H2,1-2H3,(H,24,26)
InChIKeyBCBNTBAFRYHZKM-UHFFFAOYSA-N
XLogP3.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-1'-(2-ethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 53169517
7-chloro-N-(2-methoxy-5-methylphenyl)-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide
CID 53169684
7-chloro-N-(3-methylphenyl)-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide
CID 46169529
5-chloro-1'-(4-methoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46077654
7-chloro-1'-[(4-hydroxy-3-methoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875609
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116
1'-(naphthalene-2-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46077696
6,7-difluoro-N-(4-methoxyphenyl)-4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carboxamide
CID 42875577
14-chloro-1'-(3,5-dimethoxybenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068987
[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 110357981
6-chloro-1'-(naphthalene-1-carbonyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875407
methyl 3-oxo-3-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-yl)propanoate
CID 134069534

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 42875425) is 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is COc1cc(OC)cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)c1.
What is the InChIKey of 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is BCBNTBAFRYHZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-28-15-9-13(10-16(12-15)29-2)20(27)25-7-5-21(6-8-25)23-18-11-14(22)3-4-17(18)19(26)24-21/h3-4,9-12,23H,5-8H2,1-2H3,(H,24,26).
What are the key properties of 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 415.88 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1'-(3,5-dimethoxybenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 42875425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).