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

C24H30N4O2 — CID 162039498

IUPAC2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCCC(=O)CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C24H30N4O2/c1-2-17(29)15-28-16-24(19-8-4-6-10-21(19)28)11-13-27(14-12-24)23-25-20-9-5-3-7-18(20)22(30)26-23/h4,6,8,10H,2-3,5,7,9,11-16H2,1H3,(H,25,26,30)
InChIKeyYXBWUUSMZYBJRC-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.99
Rot. Bonds4

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

2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 162039498) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID162039498
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCCC(=O)CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIInChI=1S/C24H30N4O2/c1-2-17(29)15-28-16-24(19-8-4-6-10-21(19)28)11-13-27(14-12-24)23-25-20-9-5-3-7-18(20)22(30)26-23/h4,6,8,10H,2-3,5,7,9,11-16H2,1H3,(H,25,26,30)
InChIKeyYXBWUUSMZYBJRC-UHFFFAOYSA-N
XLogP2.99
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 162039498) is 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CCC(=O)CN1CC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21.
What is the InChIKey of 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is YXBWUUSMZYBJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-2-17(29)15-28-16-24(19-8-4-6-10-21(19)28)11-13-27(14-12-24)23-25-20-9-5-3-7-18(20)22(30)26-23/h4,6,8,10H,2-3,5,7,9,11-16H2,1H3,(H,25,26,30).
What are the key properties of 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 406.53 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxobutyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 162039498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).