1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one

C20H22N4O2 — CID 155540828

IUPAC1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C20H22N4O2/c25-17-14-6-2-4-8-16(14)21-19(22-17)24-11-9-20(10-12-24)15-7-3-1-5-13(15)18(26)23-20/h1,3,5,7H,2,4,6,8-12H2,(H,23,26)(H,21,22,25)
InChIKeyYZLWXJLWHXPUGR-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.89
Rot. Bonds1

About 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one

1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one (PubChem CID 155540828) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one
PubChem CID155540828
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C20H22N4O2/c25-17-14-6-2-4-8-16(14)21-19(22-17)24-11-9-20(10-12-24)15-7-3-1-5-13(15)18(26)23-20/h1,3,5,7H,2,4,6,8-12H2,(H,23,26)(H,21,22,25)
InChIKeyYZLWXJLWHXPUGR-UHFFFAOYSA-N
XLogP1.89
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3,4,6,10B-Hexahydro-10B-phenylpyrimido(2,1-A)isoindol-6-one
CID 455111
N-methyl-3-oxo-N-[2-(piperidin-1-yl)ethyl]-2,3-dihydrospiro[isoindole-1,4''-piperidine]-1''-carboxamide
CID 11595838
1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 138594790
2-(2,3-Dihydrospiro[isoindole-1,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(1H)-one
CID 138595093
(6S)-2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 130357194
US10023543, Example 42
CID 118483120
11-Benzoyl-5-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 167213446
N,N-dimethyl-3-oxospiro[2H-isoindole-1,4'-piperidine]-1'-carboxamide
CID 97449355
2-(3,4-dihydroisoquinolin-2(1H)-yl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135402512
2-(dimethylamino)-7-[2-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136164909
7-(2-Fluorobenzoyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707027
7-(2-Fluorobenzoyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136907857

Frequently Asked Questions

What is the IUPAC name of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one (CID 155540828) is 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one is O=C1NC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21.
What is the InChIKey of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one?
The InChIKey is YZLWXJLWHXPUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-17-14-6-2-4-8-16(14)21-19(22-17)24-11-9-20(10-12-24)15-7-3-1-5-13(15)18(26)23-20/h1,3,5,7H,2,4,6,8-12H2,(H,23,26)(H,21,22,25).
What are the key properties of 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one?
1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one has a molecular weight of 350.42 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[2H-isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 155540828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).