methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine

C39H82N4 — CID 163667595

About methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine

methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine (PubChem CID 163667595) has the molecular formula C39H82N4 and a molecular weight of 607.11 g/mol. Its IUPAC name is methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine
• PubChem CID: 163667595
• Molecular Formula: C39H82N4
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.65
• IUPAC Name: methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine
• SMILES: C.C.CC(C)N1C2CCCC1CC2.CC(C)N1CC2CCC(C2)C1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1
• InChI: InChI=1S/2C10H19N.C9H19N.C8H17N.2CH4/c1-8(2)11-6-9-3-4-10(5-9)7-11;1-8(2)11-9-4-3-5-10(11)7-6-9;1-9(2)10-7-5-3-4-6-8-10;1-8(2)9-6-4-3-5-7-9;;/h2*8-10H,3-7H2,1-2H3;9H,3-8H2,1-2H3;8H,3-7H2,1-2H3;2*1H4
• InChIKey: IZVIICGCDBUFBM-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine?

The IUPAC name of methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine (CID 163667595) is methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine.

What is the SMILES notation for methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine?

The canonical SMILES for methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine is C.C.CC(C)N1C2CCCC1CC2.CC(C)N1CC2CCC(C2)C1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.

What is the InChIKey of methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine?

The InChIKey is IZVIICGCDBUFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19N.C9H19N.C8H17N.2CH4/c1-8(2)11-6-9-3-4-10(5-9)7-11;1-8(2)11-9-4-3-5-10(11)7-6-9;1-9(2)10-7-5-3-4-6-8-10;1-8(2)9-6-4-3-5-7-9;;/h2*8-10H,3-7H2,1-2H3;9H,3-8H2,1-2H3;8H,3-7H2,1-2H3;2*1H4.

What are the key properties of methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine?

methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine has a molecular weight of 607.11 g/mol, XLogP of 9.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-ylazepane;1-propan-2-ylpiperidine is sourced from PubChem (CID 163667595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).