tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate

C21H26N4O3 — CID 127050111

IUPACtert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C=C2\CCn3c2nc(=O)c2ccccc23)CC1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)24-12-10-23(11-13-24)14-15-8-9-25-17-7-5-4-6-16(17)19(26)22-18(15)25/h4-7,14H,8-13H2,1-3H3/b15-14+
InChIKeyHBAPSDOPCYSSIY-CCEZHUSRSA-N
MW382.46 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate (PubChem CID 127050111) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate
PubChem CID127050111
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nametert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C=C2\CCn3c2nc(=O)c2ccccc23)CC1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)24-12-10-23(11-13-24)14-15-8-9-25-17-7-5-4-6-16(17)19(26)22-18(15)25/h4-7,14H,8-13H2,1-3H3/b15-14+
InChIKeyHBAPSDOPCYSSIY-CCEZHUSRSA-N
XLogP2.69
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate (CID 127050111) is tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C=C2\CCn3c2nc(=O)c2ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate?
The InChIKey is HBAPSDOPCYSSIY-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)24-12-10-23(11-13-24)14-15-8-9-25-17-7-5-4-6-16(17)19(26)22-18(15)25/h4-7,14H,8-13H2,1-3H3/b15-14+.
What are the key properties of tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-(5-oxo-1,2-dihydropyrrolo[1,2-a]quinazolin-3-ylidene)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 127050111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).