tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C25H33BrClN5O2 — CID 172596193

IUPACtert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CC4CN(C(=O)OC(C)(C)C)CC4C3)c2\1
InChIInChI=1S/C25H33BrClN5O2/c1-7-14(3)28-21-17(8-2)20-19(9-18(21)26)29-23(27)30-22(20)31-10-15-12-32(13-16(15)11-31)24(33)34-25(4,5)6/h8-9,14-16H,7,10-13H2,1-6H3/b17-8-,28-21-
InChIKeySCSXSKVHQSLHSN-FENNNXIPSA-N
MW550.93 g/mol
LogP5.83
Rot. Bonds3

About tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 172596193) has the molecular formula C25H33BrClN5O2 and a molecular weight of 550.93 g/mol. Its IUPAC name is tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID172596193
Molecular FormulaC25H33BrClN5O2
Molecular Weight550.93 g/mol
Exact Mass549.15
IUPAC Nametert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CC4CN(C(=O)OC(C)(C)C)CC4C3)c2\1
InChIInChI=1S/C25H33BrClN5O2/c1-7-14(3)28-21-17(8-2)20-19(9-18(21)26)29-23(27)30-22(20)31-10-15-12-32(13-16(15)11-31)24(33)34-25(4,5)6/h8-9,14-16H,7,10-13H2,1-6H3/b17-8-,28-21-
InChIKeySCSXSKVHQSLHSN-FENNNXIPSA-N
XLogP5.83
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-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

Tert-butyl 3-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596051
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidene-8-phosphanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596380
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596455
tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane;2-methylpropane
CID 172596501
tert-butyl 8-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-iminoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 172596502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 172596193) is tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(Cl)nc(N3CC4CN(C(=O)OC(C)(C)C)CC4C3)c2\1.
What is the InChIKey of tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is SCSXSKVHQSLHSN-FENNNXIPSA-N. The full InChI is InChI=1S/C25H33BrClN5O2/c1-7-14(3)28-21-17(8-2)20-19(9-18(21)26)29-23(27)30-22(20)31-10-15-12-32(13-16(15)11-31)24(33)34-25(4,5)6/h8-9,14-16H,7,10-13H2,1-6H3/b17-8-,28-21-.
What are the key properties of tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 550.93 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 172596193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).