(9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

C35H55N3O — CID 140945842

About (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol

(9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (PubChem CID 140945842) has the molecular formula C35H55N3O and a molecular weight of 533.85 g/mol. Its IUPAC name is (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

Molecular Properties

• Compound Name: (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• PubChem CID: 140945842
• Molecular Formula: C35H55N3O
• Molecular Weight: 533.85 g/mol
• Exact Mass: 533.43
• IUPAC Name: (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
• SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCNC1C[C@H]3CCC[C@@H](C1)N3CC[C@@H]1CC[C@H]3C[C@@H]1C3(C)C)CCN2C
• InChI: InChI=1S/C35H55N3O/c1-23-33-18-25-9-11-30(39)22-32(25)35(23,14-17-37(33)4)13-15-36-27-20-28-6-5-7-29(21-27)38(28)16-12-24-8-10-26-19-31(24)34(26,2)3/h9,11,22-24,26-29,31,33,36,39H,5-8,10,12-21H2,1-4H3/t23-,24-,26-,27?,28-,29+,31-,33+,35?/m0/s1
• InChIKey: QRWAKPYERUCWTJ-QKWUFXBLSA-N
• XLogP: 6.35
• TPSA: 38.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.85
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The IUPAC name of (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol (CID 140945842) is (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol.

What is the SMILES notation for (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The canonical SMILES for (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is C[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCNC1C[C@H]3CCC[C@@H](C1)N3CC[C@@H]1CC[C@H]3C[C@@H]1C3(C)C)CCN2C.

What is the InChIKey of (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

The InChIKey is QRWAKPYERUCWTJ-QKWUFXBLSA-N. The full InChI is InChI=1S/C35H55N3O/c1-23-33-18-25-9-11-30(39)22-32(25)35(23,14-17-37(33)4)13-15-36-27-20-28-6-5-7-29(21-27)38(28)16-12-24-8-10-26-19-31(24)34(26,2)3/h9,11,22-24,26-29,31,33,36,39H,5-8,10,12-21H2,1-4H3/t23-,24-,26-,27?,28-,29+,31-,33+,35?/m0/s1.

What are the key properties of (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol?

(9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol has a molecular weight of 533.85 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,13R)-1-[2-[[(1R,5S)-9-[2-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]ethyl]-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 140945842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).