2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine

C51H84N6O4 — CID 159183654

About 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine

2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine (PubChem CID 159183654) has the molecular formula C51H84N6O4 and a molecular weight of 845.27 g/mol. Its IUPAC name is 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine.

Molecular Properties

• Compound Name: 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
• PubChem CID: 159183654
• Molecular Formula: C51H84N6O4
• Molecular Weight: 845.27 g/mol
• Exact Mass: 844.66
• IUPAC Name: 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
• SMILES: CC1(C)CO1.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(CC(C)(C)O)CC1.COc1ccc2c(c1)[C@]1(C)CCN(C)[C@H](C2)[C@@H]1N(C)CC1CCNCC1
• InChI: InChI=1S/C25H41N3O2.C22H35N3O.C4H8O/c1-24(2,30)17-28-11-8-18(9-12-28)16-27(5)23-22-14-19-6-7-20(29)15-21(19)25(23,3)10-13-26(22)4;1-22-9-12-24(2)20(13-17-5-6-18(26-4)14-19(17)22)21(22)25(3)15-16-7-10-23-11-8-16;1-4(2)3-5-4/h6-7,15,18,22-23,29-30H,8-14,16-17H2,1-5H3;5-6,14,16,20-21,23H,7-13,15H2,1-4H3;3H2,1-2H3/t22-,23+,25+;20-,21+,22+;/m11./s1
• InChIKey: KNFCCVDJNVJITD-JSMPCFCJSA-N
• XLogP: 6.00
• TPSA: 90.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.27
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine?

The IUPAC name of 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine (CID 159183654) is 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine.

What is the SMILES notation for 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine?

The canonical SMILES for 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine is CC1(C)CO1.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(CC(C)(C)O)CC1.COc1ccc2c(c1)[C@]1(C)CCN(C)[C@H](C2)[C@@H]1N(C)CC1CCNCC1.

What is the InChIKey of 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine?

The InChIKey is KNFCCVDJNVJITD-JSMPCFCJSA-N. The full InChI is InChI=1S/C25H41N3O2.C22H35N3O.C4H8O/c1-24(2,30)17-28-11-8-18(9-12-28)16-27(5)23-22-14-19-6-7-20(29)15-21(19)25(23,3)10-13-26(22)4;1-22-9-12-24(2)20(13-17-5-6-18(26-4)14-19(17)22)21(22)25(3)15-16-7-10-23-11-8-16;1-4(2)3-5-4/h6-7,15,18,22-23,29-30H,8-14,16-17H2,1-5H3;5-6,14,16,20-21,23H,7-13,15H2,1-4H3;3H2,1-2H3/t22-,23+,25+;20-,21+,22+;/m11./s1.

What are the key properties of 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine?

2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine has a molecular weight of 845.27 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine is sourced from PubChem (CID 159183654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).