5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C43H48Cl4N4O2 — CID 158002152

IUPAC5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2C1.Clc1ccc(C(c2ccc(Cl)cc2)N2CC3CNCC3C2)cc1
InChIInChI=1S/C24H28Cl2N2O2.C19H20Cl2N2/c1-24(2,3)30-23(29)28-14-18-12-27(13-19(18)15-28)22(16-4-8-20(25)9-5-16)17-6-10-21(26)11-7-17;20-17-5-1-13(2-6-17)19(14-3-7-18(21)8-4-14)23-11-15-9-22-10-16(15)12-23/h4-11,18-19,22H,12-15H2,1-3H3;1-8,15-16,19,22H,9-12H2
InChIKeyFDWBLXDNSADPMH-UHFFFAOYSA-N
MW794.70 g/mol
LogP10.12
Rot. Bonds6

About 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 158002152) has the molecular formula C43H48Cl4N4O2 and a molecular weight of 794.70 g/mol. Its IUPAC name is 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID158002152
Molecular FormulaC43H48Cl4N4O2
Molecular Weight794.70 g/mol
Exact Mass792.25
IUPAC Name5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2C1.Clc1ccc(C(c2ccc(Cl)cc2)N2CC3CNCC3C2)cc1
InChIInChI=1S/C24H28Cl2N2O2.C19H20Cl2N2/c1-24(2,3)30-23(29)28-14-18-12-27(13-19(18)15-28)22(16-4-8-20(25)9-5-16)17-6-10-21(26)11-7-17;20-17-5-1-13(2-6-17)19(14-3-7-18(21)8-4-14)23-11-15-9-22-10-16(15)12-23/h4-11,18-19,22H,12-15H2,1-3H3;1-8,15-16,19,22H,9-12H2
InChIKeyFDWBLXDNSADPMH-UHFFFAOYSA-N
XLogP10.12
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.70
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 158002152) is 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2C1.Clc1ccc(C(c2ccc(Cl)cc2)N2CC3CNCC3C2)cc1.
What is the InChIKey of 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is FDWBLXDNSADPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2.C19H20Cl2N2/c1-24(2,3)30-23(29)28-14-18-12-27(13-19(18)15-28)22(16-4-8-20(25)9-5-16)17-6-10-21(26)11-7-17;20-17-5-1-13(2-6-17)19(14-3-7-18(21)8-4-14)23-11-15-9-22-10-16(15)12-23/h4-11,18-19,22H,12-15H2,1-3H3;1-8,15-16,19,22H,9-12H2.
What are the key properties of 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 794.70 g/mol, XLogP of 10.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 158002152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).