tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C33H37Cl2N5O4 — CID 66882525

About tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 66882525) has the molecular formula C33H37Cl2N5O4 and a molecular weight of 638.60 g/mol. Its IUPAC name is tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 66882525
• Molecular Formula: C33H37Cl2N5O4
• Molecular Weight: 638.60 g/mol
• Exact Mass: 637.22
• IUPAC Name: tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: COc1ccc(C=C2CN(C(=O)OC(C)(C)C)Cc3c(C(=O)NN4CC5CCCC5C4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
• InChI: InChI=1S/C33H37Cl2N5O4/c1-33(2,3)44-32(42)38-16-23(14-20-8-11-25(43-4)12-9-20)30-26(19-38)29(36-40(30)28-13-10-24(34)15-27(28)35)31(41)37-39-17-21-6-5-7-22(21)18-39/h8-15,21-22H,5-7,16-19H2,1-4H3,(H,37,41)
• InChIKey: LXRFWFSZTKKKRU-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 66882525) is tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is COc1ccc(C=C2CN(C(=O)OC(C)(C)C)Cc3c(C(=O)NN4CC5CCCC5C4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.

What is the InChIKey of tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is LXRFWFSZTKKKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O4/c1-33(2,3)44-32(42)38-16-23(14-20-8-11-25(43-4)12-9-20)30-26(19-38)29(36-40(30)28-13-10-24(34)15-27(28)35)31(41)37-39-17-21-6-5-7-22(21)18-39/h8-15,21-22H,5-7,16-19H2,1-4H3,(H,37,41).

What are the key properties of tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 638.60 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 66882525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).