[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C23H27N3O5 — CID 8514098

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESC=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C23H27N3O5/c1-3-12-25-21(29)17-8-4-5-9-18(17)26-19(27)10-11-23(25,26)22(30)31-15-20(28)24-13-6-7-16(2)14-24/h3-5,8-9,16H,1,6-7,10-15H2,2H3/t16-,23-/m1/s1
InChIKeyIXWVANMRXRYJLX-WAIKUNEKSA-N
MW425.49 g/mol
LogP1.95
Rot. Bonds5

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8514098) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID8514098
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESC=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C23H27N3O5/c1-3-12-25-21(29)17-8-4-5-9-18(17)26-19(27)10-11-23(25,26)22(30)31-15-20(28)24-13-6-7-16(2)14-24/h3-5,8-9,16H,1,6-7,10-15H2,2H3/t16-,23-/m1/s1
InChIKeyIXWVANMRXRYJLX-WAIKUNEKSA-N
XLogP1.95
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate 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

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7736815
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514122
(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7130692
(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514063
(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130691
(3-methyl-1,2-oxazol-5-yl)methyl (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9478625
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609731
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8667962
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55404820
cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510320
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510251
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8514098) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCC(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is IXWVANMRXRYJLX-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-3-12-25-21(29)17-8-4-5-9-18(17)26-19(27)10-11-23(25,26)22(30)31-15-20(28)24-13-6-7-16(2)14-24/h3-5,8-9,16H,1,6-7,10-15H2,2H3/t16-,23-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8514098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).