cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H26N2O4 — CID 8510320

IUPACcyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC1CCCCC1
InChIInChI=1S/C21H26N2O4/c1-2-22-19(25)16-10-6-7-11-17(16)23-18(24)12-13-21(22,23)20(26)27-14-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3/t21-/m0/s1
InChIKeyIVPJXTHDTWCHPQ-NRFANRHFSA-N
MW370.45 g/mol
LogP3.11
Rot. Bonds4

About cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8510320) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID8510320
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namecyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC1CCCCC1
InChIInChI=1S/C21H26N2O4/c1-2-22-19(25)16-10-6-7-11-17(16)23-18(24)12-13-21(22,23)20(26)27-14-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3/t21-/m0/s1
InChIKeyIVPJXTHDTWCHPQ-NRFANRHFSA-N
XLogP3.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 11929105
[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-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510344
[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510233
(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477733
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510265
(2,3-difluorophenyl)methyl (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477734
[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510350
[2-(2-methylanilino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510201
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 42886386
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8510320) is cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is IVPJXTHDTWCHPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-22-19(25)16-10-6-7-11-17(16)23-18(24)12-13-21(22,23)20(26)27-14-15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3/t21-/m0/s1.
What are the key properties of cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8510320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).