methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)

C42H84N8 — CID 159933965

About methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)

methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine) (PubChem CID 159933965) has the molecular formula C42H84N8 and a molecular weight of 701.19 g/mol. Its IUPAC name is methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine).

Molecular Properties

• Compound Name: methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)
• PubChem CID: 159933965
• Molecular Formula: C42H84N8
• Molecular Weight: 701.19 g/mol
• Exact Mass: 700.68
• IUPAC Name: methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)
• SMILES: C.C1CCN(CN2C(CC3CCNCC3)CCC2CC2CCNCC2)C1.C1CNC(CC2CCNCC2)C1.C1CNC(CC2CCNCC2)C1
• InChI: InChI=1S/C21H40N4.2C10H20N2.CH4/c1-2-14-24(13-1)17-25-20(15-18-5-9-22-10-6-18)3-4-21(25)16-19-7-11-23-12-8-19;2*1-2-10(12-5-1)8-9-3-6-11-7-4-9;/h18-23H,1-17H2;2*9-12H,1-8H2;1H4
• InChIKey: NZZPSPSVKPGOFQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 78.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.19
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)?

The IUPAC name of methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine) (CID 159933965) is methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine).

What is the SMILES notation for methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)?

The canonical SMILES for methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine) is C.C1CCN(CN2C(CC3CCNCC3)CCC2CC2CCNCC2)C1.C1CNC(CC2CCNCC2)C1.C1CNC(CC2CCNCC2)C1.

What is the InChIKey of methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)?

The InChIKey is NZZPSPSVKPGOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4.2C10H20N2.CH4/c1-2-14-24(13-1)17-25-20(15-18-5-9-22-10-6-18)3-4-21(25)16-19-7-11-23-12-8-19;2*1-2-10(12-5-1)8-9-3-6-11-7-4-9;/h18-23H,1-17H2;2*9-12H,1-8H2;1H4.

What are the key properties of methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine)?

methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine) has a molecular weight of 701.19 g/mol, XLogP of 5.54, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;4-[[5-(piperidin-4-ylmethyl)-1-(pyrrolidin-1-ylmethyl)pyrrolidin-2-yl]methyl]piperidine;bis(4-(pyrrolidin-2-ylmethyl)piperidine) is sourced from PubChem (CID 159933965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).