4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate

C35H47N5O4 — CID 140509816

About 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate

4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate (PubChem CID 140509816) has the molecular formula C35H47N5O4 and a molecular weight of 601.79 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate
• PubChem CID: 140509816
• Molecular Formula: C35H47N5O4
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.36
• IUPAC Name: 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCOC(=O)C1CC(C#CC2NCC(C#N)CN2)CCC1C#CC1CCC(C2CCC(C#N)NC2)CC1
• InChI: InChI=1S/C35H47N5O4/c1-2-34(41)43-17-3-4-18-44-35(42)32-19-26(9-16-33-39-22-27(20-36)23-40-33)8-13-29(32)12-7-25-5-10-28(11-6-25)30-14-15-31(21-37)38-24-30/h2,25-33,38-40H,1,3-6,8,10-11,13-15,17-19,22-24H2
• InChIKey: CVGPKLPERRSFTF-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 136.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate?

The IUPAC name of 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate (CID 140509816) is 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate?

The canonical SMILES for 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCOC(=O)C1CC(C#CC2NCC(C#N)CN2)CCC1C#CC1CCC(C2CCC(C#N)NC2)CC1.

What is the InChIKey of 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate?

The InChIKey is CVGPKLPERRSFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O4/c1-2-34(41)43-17-3-4-18-44-35(42)32-19-26(9-16-33-39-22-27(20-36)23-40-33)8-13-29(32)12-7-25-5-10-28(11-6-25)30-14-15-31(21-37)38-24-30/h2,25-33,38-40H,1,3-6,8,10-11,13-15,17-19,22-24H2.

What are the key properties of 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate?

4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate has a molecular weight of 601.79 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140509816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).