N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide

C40H46N10O5 — CID 170520403

About N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide

N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide (PubChem CID 170520403) has the molecular formula C40H46N10O5 and a molecular weight of 746.87 g/mol. Its IUPAC name is N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide
• PubChem CID: 170520403
• Molecular Formula: C40H46N10O5
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.37
• IUPAC Name: N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide
• SMILES: [C-]#[N+]c1cncc(C(=O)Nc2cn(C3CCC(CN4CCN(CC#Cc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)nc2C(C)(C)O)c1
• InChI: InChI=1S/C40H46N10O5/c1-40(2,55)36-31(43-37(52)28-21-29(41-3)23-42-22-28)25-49(45-36)30-12-10-26(11-13-30)24-48-19-17-47(18-20-48)16-6-8-27-7-5-9-32-35(27)46(4)39(54)50(32)33-14-15-34(51)44-38(33)53/h5,7,9,21-23,25-26,30,33,55H,10-20,24H2,1-2,4H3,(H,43,52)(H,44,51,53)
• InChIKey: ZRICFEHSPWQPEO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 163.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide?

The IUPAC name of N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide (CID 170520403) is N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide.

What is the SMILES notation for N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide?

The canonical SMILES for N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide is [C-]#[N+]c1cncc(C(=O)Nc2cn(C3CCC(CN4CCN(CC#Cc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)nc2C(C)(C)O)c1.

What is the InChIKey of N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide?

The InChIKey is ZRICFEHSPWQPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N10O5/c1-40(2,55)36-31(43-37(52)28-21-29(41-3)23-42-22-28)25-49(45-36)30-12-10-26(11-13-30)24-48-19-17-47(18-20-48)16-6-8-27-7-5-9-32-35(27)46(4)39(54)50(32)33-14-15-34(51)44-38(33)53/h5,7,9,21-23,25-26,30,33,55H,10-20,24H2,1-2,4H3,(H,43,52)(H,44,51,53).

What are the key properties of N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide?

N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide has a molecular weight of 746.87 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(2-hydroxypropan-2-yl)pyrazol-4-yl]-5-isocyanopyridine-3-carboxamide is sourced from PubChem (CID 170520403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).