ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine

C141H328N12O4S — CID 159377311

About ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine

ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine (PubChem CID 159377311) has the molecular formula C141H328N12O4S and a molecular weight of 2288.32 g/mol. Its IUPAC name is ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine.

Molecular Properties

• Compound Name: ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine
• PubChem CID: 159377311
• Molecular Formula: C141H328N12O4S
• Molecular Weight: 2288.32 g/mol
• Exact Mass: 2286.56
• IUPAC Name: ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1CCCC1.CC(C)N1CC2CC(C1)O2.CC(C)N1CC2CC(C2)C1.CC(C)N1CC2CC2C1.CC(C)N1CC2CCC(C1)O2.CC(C)N1CC2CCC(C2)C1.CC(C)N1CC2OC2C1.CC(C)N1CCC1.CC(C)N1CCCCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)N1CCSCC1
• InChI: InChI=1S/C10H19N.C9H17NO.C9H17N.C8H18N2.C8H15NO.C8H15N.C8H17N.C8H16.C7H13NO.C7H15NO.C7H15NS.C6H13N.23C2H6/c1-8(2)11-6-9-3-4-10(5-9)7-11;1-7(2)10-5-8-3-4-9(6-10)11-8;1-7(2)10-5-8-3-9(4-8)6-10;1-8(2)10-6-4-9(3)5-7-10;1-6(2)9-4-7-3-8(5-9)10-7;1-6(2)9-4-7-3-8(7)5-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;1-5(2)8-3-6-7(4-8)9-6;2*1-7(2)8-3-5-9-6-4-8;1-6(2)7-4-3-5-7;23*1-2/h8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;8H,4-7H2,1-3H3;6-8H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3;2*7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;23*1-2H3
• InChIKey: LKMCPVYDWDQRMS-UHFFFAOYSA-N
• XLogP: 40.04
• TPSA: 79.10 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2288.32
LogP ≤ 5	40.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine?

The IUPAC name of ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine (CID 159377311) is ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine.

What is the SMILES notation for ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine?

The canonical SMILES for ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C1CCCC1.CC(C)N1CC2CC(C1)O2.CC(C)N1CC2CC(C2)C1.CC(C)N1CC2CC2C1.CC(C)N1CC2CCC(C1)O2.CC(C)N1CC2CCC(C2)C1.CC(C)N1CC2OC2C1.CC(C)N1CCC1.CC(C)N1CCCCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)N1CCSCC1.

What is the InChIKey of ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine?

The InChIKey is LKMCPVYDWDQRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.C9H17NO.C9H17N.C8H18N2.C8H15NO.C8H15N.C8H17N.C8H16.C7H13NO.C7H15NO.C7H15NS.C6H13N.23C2H6/c1-8(2)11-6-9-3-4-10(5-9)7-11;1-7(2)10-5-8-3-4-9(6-10)11-8;1-7(2)10-5-8-3-9(4-8)6-10;1-8(2)10-6-4-9(3)5-7-10;1-6(2)9-4-7-3-8(5-9)10-7;1-6(2)9-4-7-3-8(7)5-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-8;1-5(2)8-3-6-7(4-8)9-6;2*1-7(2)8-3-5-9-6-4-8;1-6(2)7-4-3-5-7;23*1-2/h8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;7-9H,3-6H2,1-2H3;8H,4-7H2,1-3H3;6-8H,3-5H2,1-2H3;6-8H,3-5H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3;2*7H,3-6H2,1-2H3;6H,3-5H2,1-2H3;23*1-2H3.

What are the key properties of ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine?

ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine has a molecular weight of 2288.32 g/mol, XLogP of 40.04, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methyl-4-propan-2-ylpiperazine;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;1-propan-2-ylazetidine;propan-2-ylcyclopentane;4-propan-2-ylmorpholine;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-6-oxa-3-azabicyclo[3.1.0]hexane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;1-propan-2-ylpiperidine;4-propan-2-ylthiomorpholine is sourced from PubChem (CID 159377311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).