4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

C26H33N3O3 — CID 86951799

IUPAC4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C26H33N3O3/c1-25-16-12-23(31)29(25)21-10-4-3-9-20(21)24(32)28(25)18-7-11-22(30)27-17-8-15-26(19-27)13-5-2-6-14-26/h2-5,9-10H,6-8,11-19H2,1H3
InChIKeyLCLNESIUQKYLJB-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.11
Rot. Bonds4

About 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 86951799) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID86951799
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C26H33N3O3/c1-25-16-12-23(31)29(25)21-10-4-3-9-20(21)24(32)28(25)18-7-11-22(30)27-17-8-15-26(19-27)13-5-2-6-14-26/h2-5,9-10H,6-8,11-19H2,1H3
InChIKeyLCLNESIUQKYLJB-UHFFFAOYSA-N
XLogP4.11
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
1-Piperidin-1-ylmethyl-1H-indole-2,3-dione
CID 262695
1,3-Dimethyl-2,4(1H,3H)-quinazolinedione
CID 101217
3-ethylquinazoline-2,4(1H,3H)-dione
CID 747439
1-[(Diethylamino)methyl]-1H-indole-2,3-dione
CID 273043
3-Butyl-2-hydroxyquinazolin-4(3h)-one
CID 246265
Otaplimastat
CID 44229378
Pelanserin
CID 65435
1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-2,4(1H,3H)-quinazolinedione
CID 19087731
3-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-phenyl-2,3-dihydro-4(1H)-quinazolinone
CID 2813225
2-(4-Methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-dihydroquinazolin-4-one
CID 2815279
2-[4-(Dimethylamino)phenyl]-2,3-dihydro-1,3-dimethyl-4(1H)-quinazolinone
CID 3121411

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (CID 86951799) is 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is CC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)N1CCCC2(CC=CCC2)C1.
What is the InChIKey of 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is LCLNESIUQKYLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-25-16-12-23(31)29(25)21-10-4-3-9-20(21)24(32)28(25)18-7-11-22(30)27-17-8-15-26(19-27)13-5-2-6-14-26/h2-5,9-10H,6-8,11-19H2,1H3.
What are the key properties of 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 435.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 86951799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).