2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride

C37H55Cl2N5O4 — CID 166087345

About 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride

2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride (PubChem CID 166087345) has the molecular formula C37H55Cl2N5O4 and a molecular weight of 704.78 g/mol. Its IUPAC name is 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride
• PubChem CID: 166087345
• Molecular Formula: C37H55Cl2N5O4
• Molecular Weight: 704.78 g/mol
• Exact Mass: 703.36
• IUPAC Name: 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride
• SMILES: CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(N)=O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
• InChI: InChI=1S/C37H53N5O4.2ClH/c1-37(2,3)27-7-4-25(5-8-27)32-22-26(6-11-33(32)46-30-12-15-40-24-30)36(44)42-18-13-29(14-19-42)45-34-23-28(9-10-31(34)35(38)43)41-20-16-39-17-21-41;;/h6,9-11,22-23,25,27,29-30,39-40H,4-5,7-8,12-21,24H2,1-3H3,(H2,38,43);2*1H/t25?,27?,30-;;/m0../s1
• InChIKey: JOBWDKPNGJKGRV-IDPPSCOXSA-N
• XLogP: 5.78
• TPSA: 109.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride?

The IUPAC name of 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride (CID 166087345) is 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride.

What is the SMILES notation for 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride?

The canonical SMILES for 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride is CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C(N)=O)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl.

What is the InChIKey of 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride?

The InChIKey is JOBWDKPNGJKGRV-IDPPSCOXSA-N. The full InChI is InChI=1S/C37H53N5O4.2ClH/c1-37(2,3)27-7-4-25(5-8-27)32-22-26(6-11-33(32)46-30-12-15-40-24-30)36(44)42-18-13-29(14-19-42)45-34-23-28(9-10-31(34)35(38)43)41-20-16-39-17-21-41;;/h6,9-11,22-23,25,27,29-30,39-40H,4-5,7-8,12-21,24H2,1-3H3,(H2,38,43);2*1H/t25?,27?,30-;;/m0../s1.

What are the key properties of 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride?

2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride has a molecular weight of 704.78 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(4-tert-butylcyclohexyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-4-piperazin-1-ylbenzamide;dihydrochloride is sourced from PubChem (CID 166087345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).