N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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

C53H86N8O4 — CID 160549262

About N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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

N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 160549262) has the molecular formula C53H86N8O4 and a molecular weight of 899.32 g/mol. Its IUPAC name is N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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: N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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: 160549262
• Molecular Formula: C53H86N8O4
• Molecular Weight: 899.32 g/mol
• Exact Mass: 898.68
• IUPAC Name: N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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: CC(C)(C)N=C=O.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(C(=O)NC(C)(C)C)CC1.COc1ccc2c(c1)[C@]1(C)CCN(C)[C@H](C2)[C@@H]1N(C)CC1CCNCC1
• InChI: InChI=1S/C26H42N4O2.C22H35N3O.C5H9NO/c1-25(2,3)27-24(32)30-12-9-18(10-13-30)17-29(6)23-22-15-19-7-8-20(31)16-21(19)26(23,4)11-14-28(22)5;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;1-5(2,3)6-4-7/h7-8,16,18,22-23,31H,9-15,17H2,1-6H3,(H,27,32);5-6,14,16,20-21,23H,7-13,15H2,1-4H3;1-3H3/t22-,23+,26+;20-,21+,22+;/m11./s1
• InChIKey: QXVMOUIDPFVFKJ-FODHDLBLSA-N
• XLogP: 7.06
• TPSA: 116.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.32
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 160549262) is N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 CC(C)(C)N=C=O.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2N(C)CC1CCN(C(=O)NC(C)(C)C)CC1.COc1ccc2c(c1)[C@]1(C)CCN(C)[C@H](C2)[C@@H]1N(C)CC1CCNCC1.

What is the InChIKey of N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 QXVMOUIDPFVFKJ-FODHDLBLSA-N. The full InChI is InChI=1S/C26H42N4O2.C22H35N3O.C5H9NO/c1-25(2,3)27-24(32)30-12-9-18(10-13-30)17-29(6)23-22-15-19-7-8-20(31)16-21(19)26(23,4)11-14-28(22)5;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;1-5(2,3)6-4-7/h7-8,16,18,22-23,31H,9-15,17H2,1-6H3,(H,27,32);5-6,14,16,20-21,23H,7-13,15H2,1-4H3;1-3H3/t22-,23+,26+;20-,21+,22+;/m11./s1.

What are the key properties of N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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?

N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 899.32 g/mol, XLogP of 7.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(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 160549262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).