but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen

C22H36N4O3 — CID 143776524

About but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen

but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen (PubChem CID 143776524) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
• PubChem CID: 143776524
• Molecular Formula: C22H36N4O3
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.28
• IUPAC Name: but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
• SMILES: CC#CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)C1.[H][H]
• InChI: InChI=1S/C22H34N4O3.H2/c1-3-4-15-29-21(28)24-14-11-22(2,16-24)25-12-9-17(10-13-25)26-19-8-6-5-7-18(19)23-20(26)27;/h17-19H,5-16H2,1-2H3,(H,23,27);1H/t18-,19-,22?;/m0./s1
• InChIKey: FOQPHQNWSLGZKW-HDJUNWJLSA-N
• XLogP: 2.66
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen?

The IUPAC name of but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen (CID 143776524) is but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen.

What is the SMILES notation for but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen?

The canonical SMILES for but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen is CC#CCOC(=O)N1CCC(C)(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)C1.[H][H].

What is the InChIKey of but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen?

The InChIKey is FOQPHQNWSLGZKW-HDJUNWJLSA-N. The full InChI is InChI=1S/C22H34N4O3.H2/c1-3-4-15-29-21(28)24-14-11-22(2,16-24)25-12-9-17(10-13-25)26-19-8-6-5-7-18(19)23-20(26)27;/h17-19H,5-16H2,1-2H3,(H,23,27);1H/t18-,19-,22?;/m0./s1.

What are the key properties of but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen?

but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen has a molecular weight of 404.56 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 143776524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).