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

C23H27N3O5 — CID 7736815

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)C1
InChIInChI=1S/C23H27N3O5/c1-15-5-4-12-24(13-15)20(28)14-31-22(30)23-11-10-19(27)26(23)18-7-3-2-6-17(18)21(29)25(23)16-8-9-16/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-,23+/m0/s1
InChIKeyGLTBNOANXQMCRX-NPMXOYFQSA-N
MW425.49 g/mol
LogP1.93
Rot. Bonds4

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

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7736815) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID7736815
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)C1
InChIInChI=1S/C23H27N3O5/c1-15-5-4-12-24(13-15)20(28)14-31-22(30)23-11-10-19(27)26(23)18-7-3-2-6-17(18)21(29)25(23)16-8-9-16/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-,23+/m0/s1
InChIKeyGLTBNOANXQMCRX-NPMXOYFQSA-N
XLogP1.93
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate with MolForge

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Related Compounds

[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
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55393017
[2-(ethylcarbamoylamino)-2-oxoethyl] (3aS)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7736844
[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-[(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-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55392985
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55481555
(3-methoxycarbonylfuran-2-yl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55517390
(3-fluoro-4-methoxyphenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55393164
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43033430
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (3aR)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8978429
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [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) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is C[C@H]1CCCN(C(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is GLTBNOANXQMCRX-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15-5-4-12-24(13-15)20(28)14-31-22(30)23-11-10-19(27)26(23)18-7-3-2-6-17(18)21(29)25(23)16-8-9-16/h2-3,6-7,15-16H,4-5,8-14H2,1H3/t15-,23+/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7736815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).