5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H39N7O5 — CID 135173617

About 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 135173617) has the molecular formula C42H39N7O5 and a molecular weight of 721.82 g/mol. Its IUPAC name is 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 135173617
• Molecular Formula: C42H39N7O5
• Molecular Weight: 721.82 g/mol
• Exact Mass: 721.30
• IUPAC Name: 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1C=NC=CC1c1nn(-c2ccc(N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)cc2)cc1-c1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C42H39N7O5/c1-25-23-43-16-15-31(25)39-35(27-3-10-32-26(21-27)4-13-37(32)50)24-48(44-39)29-7-5-28(6-8-29)46-17-19-47(20-18-46)30-9-11-33-34(22-30)41(53)49(40(33)52)36-12-14-38(51)45(2)42(36)54/h3,5-11,15-16,21-25,31,36H,4,12-14,17-20H2,1-2H3
• InChIKey: ZXZQWKMTHGMLBQ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 128.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.82
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 135173617) is 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1C=NC=CC1c1nn(-c2ccc(N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC3)cc2)cc1-c1ccc2c(c1)CCC2=O.

What is the InChIKey of 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ZXZQWKMTHGMLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N7O5/c1-25-23-43-16-15-31(25)39-35(27-3-10-32-26(21-27)4-13-37(32)50)24-48(44-39)29-7-5-28(6-8-29)46-17-19-47(20-18-46)30-9-11-33-34(22-30)41(53)49(40(33)52)36-12-14-38(51)45(2)42(36)54/h3,5-11,15-16,21-25,31,36H,4,12-14,17-20H2,1-2H3.

What are the key properties of 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 721.82 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[3-(3-methyl-3,4-dihydropyridin-4-yl)-4-(1-oxo-2,3-dihydroinden-5-yl)pyrazol-1-yl]phenyl]piperazin-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 135173617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).