1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea

C40H43N9O5 — CID 175590338

About 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea

1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea (PubChem CID 175590338) has the molecular formula C40H43N9O5 and a molecular weight of 729.84 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea
• PubChem CID: 175590338
• Molecular Formula: C40H43N9O5
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.34
• IUPAC Name: 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea
• SMILES: COc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C40H43N9O5/c1-40(2,3)34-21-35(43-39(53)42-25-5-7-26(8-6-25)48-23-41-31-20-29(54-4)10-12-32(31)48)49(45-34)27-15-17-46(18-16-27)28-9-11-30-24(19-28)22-47(38(30)52)33-13-14-36(50)44-37(33)51/h5-12,19-21,23,27,33H,13-18,22H2,1-4H3,(H2,42,43,53)(H,44,50,51)
• InChIKey: TVHMQQHUWODJGR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 155.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea (CID 175590338) is 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea is COc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea?

The InChIKey is TVHMQQHUWODJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N9O5/c1-40(2,3)34-21-35(43-39(53)42-25-5-7-26(8-6-25)48-23-41-31-20-29(54-4)10-12-32(31)48)49(45-34)27-15-17-46(18-16-27)28-9-11-30-24(19-28)22-47(38(30)52)33-13-14-36(50)44-37(33)51/h5-12,19-21,23,27,33H,13-18,22H2,1-4H3,(H2,42,43,53)(H,44,50,51).

What are the key properties of 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea?

1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea has a molecular weight of 729.84 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]pyrazol-5-yl]-3-[4-(5-methoxybenzimidazol-1-yl)phenyl]urea is sourced from PubChem (CID 175590338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).