3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H45N7O6 — CID 170655447

About 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170655447) has the molecular formula C38H45N7O6 and a molecular weight of 695.82 g/mol. Its IUPAC name is 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170655447
• Molecular Formula: C38H45N7O6
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.34
• IUPAC Name: 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C(C)(C)C)c(=O)c3cn(C)nc23)cc(OC)c1CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C[C@H]1C
• InChI: InChI=1S/C38H45N7O6/c1-22-17-43(25-9-8-23-18-44(36(48)26(23)16-25)30-10-11-33(46)39-35(30)47)13-12-42(22)20-28-31(50-6)14-24(15-32(28)51-7)27-21-45(38(2,3)4)37(49)29-19-41(5)40-34(27)29/h8-9,14-16,19,21-22,30H,10-13,17-18,20H2,1-7H3,(H,39,46,47)/t22-,30?/m1/s1
• InChIKey: RARIGSVFDAVPFY-VWRCBCJMSA-N
• XLogP: 3.65
• TPSA: 131.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170655447) is 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cn(C(C)(C)C)c(=O)c3cn(C)nc23)cc(OC)c1CN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C[C@H]1C.

What is the InChIKey of 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RARIGSVFDAVPFY-VWRCBCJMSA-N. The full InChI is InChI=1S/C38H45N7O6/c1-22-17-43(25-9-8-23-18-44(36(48)26(23)16-25)30-10-11-33(46)39-35(30)47)13-12-42(22)20-28-31(50-6)14-24(15-32(28)51-7)27-21-45(38(2,3)4)37(49)29-19-41(5)40-34(27)29/h8-9,14-16,19,21-22,30H,10-13,17-18,20H2,1-7H3,(H,39,46,47)/t22-,30?/m1/s1.

What are the key properties of 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 695.82 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170655447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).