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

C21H26N4O3S — CID 138594297

IUPAC2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCS(=O)(=O)N1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C21H26N4O3S/c1-29(27,28)25-14-21(16-7-3-5-9-18(16)25)10-12-24(13-11-21)20-22-17-8-4-2-6-15(17)19(26)23-20/h3,5,7,9H,2,4,6,8,10-14H2,1H3,(H,22,23,26)
InChIKeyONIKYCMWIUWZGO-UHFFFAOYSA-N
MW414.53 g/mol
LogP1.97
Rot. Bonds2

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

2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 138594297) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID138594297
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCS(=O)(=O)N1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C21H26N4O3S/c1-29(27,28)25-14-21(16-7-3-5-9-18(16)25)10-12-24(13-11-21)20-22-17-8-4-2-6-15(17)19(26)23-20/h3,5,7,9H,2,4,6,8,10-14H2,1H3,(H,22,23,26)
InChIKeyONIKYCMWIUWZGO-UHFFFAOYSA-N
XLogP1.97
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 138594297) is 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CS(=O)(=O)N1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21.
What is the InChIKey of 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is ONIKYCMWIUWZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-29(27,28)25-14-21(16-7-3-5-9-18(16)25)10-12-24(13-11-21)20-22-17-8-4-2-6-15(17)19(26)23-20/h3,5,7,9H,2,4,6,8,10-14H2,1H3,(H,22,23,26).
What are the key properties of 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 414.53 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 138594297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).