3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

C22H29N3O3 — CID 55605110

IUPAC3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC1CCCCN1C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CCC12C
InChIInChI=1S/C22H29N3O3/c1-16-8-5-6-14-23(16)19(26)11-7-15-24-21(28)17-9-3-4-10-18(17)25-20(27)12-13-22(24,25)2/h3-4,9-10,16H,5-8,11-15H2,1-2H3
InChIKeyJUDIWVPMISYFFL-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.17
Rot. Bonds4

About 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 55605110) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID55605110
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC1CCCCN1C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CCC12C
InChIInChI=1S/C22H29N3O3/c1-16-8-5-6-14-23(16)19(26)11-7-15-24-21(28)17-9-3-4-10-18(17)25-20(27)12-13-22(24,25)2/h3-4,9-10,16H,5-8,11-15H2,1-2H3
InChIKeyJUDIWVPMISYFFL-UHFFFAOYSA-N
XLogP3.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664962
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 60508043
4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 46489633
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 95244146
4,4-dimethyl-1-[4-[(2R)-2-methylpiperidin-1-yl]-4-oxobutyl]-3H-quinolin-2-one
CID 97458513
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)butanamide
CID 78859579
N-[(3S)-1-[3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]propanoyl]piperidin-3-yl]-2-methylpropanamide
CID 52510440

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (CID 55605110) is 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is CC1CCCCN1C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CCC12C.
What is the InChIKey of 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is JUDIWVPMISYFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16-8-5-6-14-23(16)19(26)11-7-15-24-21(28)17-9-3-4-10-18(17)25-20(27)12-13-22(24,25)2/h3-4,9-10,16H,5-8,11-15H2,1-2H3.
What are the key properties of 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 383.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 55605110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).