benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C28H27BrN4O2 — CID 139492001

IUPACbenzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1
InChIInChI=1S/C28H27BrN4O2/c29-24-11-9-21(10-12-24)27-25(33-13-5-4-8-26(33)30-27)18-31-14-22-16-32(17-23(22)15-31)28(34)35-19-20-6-2-1-3-7-20/h1-13,22-23H,14-19H2
InChIKeyDVLDEXGCEPTXGP-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.46
Rot. Bonds5

About benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 139492001) has the molecular formula C28H27BrN4O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID139492001
Molecular FormulaC28H27BrN4O2
Molecular Weight531.45 g/mol
Exact Mass530.13
IUPAC Namebenzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1
InChIInChI=1S/C28H27BrN4O2/c29-24-11-9-21(10-12-24)27-25(33-13-5-4-8-26(33)30-27)18-31-14-22-16-32(17-23(22)15-31)28(34)35-19-20-6-2-1-3-7-20/h1-13,22-23H,14-19H2
InChIKeyDVLDEXGCEPTXGP-UHFFFAOYSA-N
XLogP5.46
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 139492001) is benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCc1ccccc1)N1CC2CN(Cc3c(-c4ccc(Br)cc4)nc4ccccn34)CC2C1.
What is the InChIKey of benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is DVLDEXGCEPTXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O2/c29-24-11-9-21(10-12-24)27-25(33-13-5-4-8-26(33)30-27)18-31-14-22-16-32(17-23(22)15-31)28(34)35-19-20-6-2-1-3-7-20/h1-13,22-23H,14-19H2.
What are the key properties of benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 531.45 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 139492001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).