2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol

C₃₃H₄₆N₂O₂ — CID 102140114

About 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol

2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol (PubChem CID 102140114) has the molecular formula C₃₃H₄₆N₂O₂ and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol
• PubChem CID: 102140114
• Molecular Formula: C₃₃H₄₆N₂O₂
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.36
• IUPAC Name: 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol
• SMILES: CC(C)(c1ccc2c(n1)[C@H](C(C)(C)O)[C@@H]1C[C@H]2C1(C)C)c1ccc2c(n1)[C@H](C(C)(C)O)[C@@H]1C[C@H]2C1(C)C
• InChI: InChI=1S/C33H46N2O2/c1-29(2)19-15-21(29)25(32(7,8)36)27-17(19)11-13-23(34-27)31(5,6)24-14-12-18-20-16-22(30(20,3)4)26(28(18)35-24)33(9,10)37/h11-14,19-22,25-26,36-37H,15-16H2,1-10H3/t19-,20-,21+,22+,25-,26-/m1/s1
• InChIKey: BHVJFBIJZYQBCH-NINLBKSHSA-N
• XLogP: 6.80
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol?

The IUPAC name of 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol (CID 102140114) is 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol.

What is the SMILES notation for 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol?

The canonical SMILES for 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol is CC(C)(c1ccc2c(n1)[C@H](C(C)(C)O)[C@@H]1C[C@H]2C1(C)C)c1ccc2c(n1)[C@H](C(C)(C)O)[C@@H]1C[C@H]2C1(C)C.

What is the InChIKey of 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol?

The InChIKey is BHVJFBIJZYQBCH-NINLBKSHSA-N. The full InChI is InChI=1S/C33H46N2O2/c1-29(2)19-15-21(29)25(32(7,8)36)27-17(19)11-13-23(34-27)31(5,6)24-14-12-18-20-16-22(30(20,3)4)26(28(18)35-24)33(9,10)37/h11-14,19-22,25-26,36-37H,15-16H2,1-10H3/t19-,20-,21+,22+,25-,26-/m1/s1.

What are the key properties of 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol?

2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol has a molecular weight of 502.74 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-5-[2-[(1S,8R,9S)-8-(2-hydroxypropan-2-yl)-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-5-yl]propan-2-yl]-10,10-dimethyl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-8-yl]propan-2-ol is sourced from PubChem (CID 102140114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102140114 — identifiers, structure, computed properties (public domain)

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