1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride

C21H26ClN3O3 — CID 171670041

IUPAC1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride
SMILESCOc1ccc(CN2CCC3(CC2)NC(=O)c2ccccc2N3)cc1OC.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-26-18-8-7-15(13-19(18)27-2)14-24-11-9-21(10-12-24)22-17-6-4-3-5-16(17)20(25)23-21;/h3-8,13,22H,9-12,14H2,1-2H3,(H,23,25);1H
InChIKeyVQSQFMIUOHRUMZ-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.27
Rot. Bonds4

About 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride

1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride (PubChem CID 171670041) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride.

Molecular Properties

Compound Name1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride
PubChem CID171670041
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride
SMILESCOc1ccc(CN2CCC3(CC2)NC(=O)c2ccccc2N3)cc1OC.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-26-18-8-7-15(13-19(18)27-2)14-24-11-9-21(10-12-24)22-17-6-4-3-5-16(17)20(25)23-21;/h3-8,13,22H,9-12,14H2,1-2H3,(H,23,25);1H
InChIKeyVQSQFMIUOHRUMZ-UHFFFAOYSA-N
XLogP3.27
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride with MolForge

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Related Compounds

7-chloro-1'-[(4-hydroxy-3-methoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875609
1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235882
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424
N-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 126417886
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962
6-methyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875623
1'-benzyl-5-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 136577906
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1'-[(2,4-dimethoxyphenyl)methyl]-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875635
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185
8'-methoxyspiro[1,3-dihydroquinazoline-2,3'-2,4-dihydro-1H-naphthalene]-4-one
CID 166226224

Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride?
The IUPAC name of 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride (CID 171670041) is 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride.
What is the SMILES notation for 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride?
The canonical SMILES for 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride is COc1ccc(CN2CCC3(CC2)NC(=O)c2ccccc2N3)cc1OC.Cl.
What is the InChIKey of 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride?
The InChIKey is VQSQFMIUOHRUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-26-18-8-7-15(13-19(18)27-2)14-24-11-9-21(10-12-24)22-17-6-4-3-5-16(17)20(25)23-21;/h3-8,13,22H,9-12,14H2,1-2H3,(H,23,25);1H.
What are the key properties of 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride?
1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride is sourced from PubChem (CID 171670041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).