(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene

C66H68N6 — CID 177449346

About (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene

(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene (PubChem CID 177449346) has the molecular formula C66H68N6 and a molecular weight of 945.31 g/mol. Its IUPAC name is (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene
• PubChem CID: 177449346
• Molecular Formula: C66H68N6
• Molecular Weight: 945.31 g/mol
• Exact Mass: 944.55
• IUPAC Name: (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene
• SMILES: CC1(C)[C@@H]2Cc3cc(-c4cccc(-c5cc6c(cn5)[C@H]5C[C@@H]([C@@H]6Cc6ccc(C[C@@H]7c8cc(-c9cccc(-c%10cc%11c(cn%10)[C@H]%10C[C@@H](C%11)C%10(C)C)n9)ncc8[C@H]8C[C@@H]7C8(C)C)cc6)C5(C)C)n4)ncc3[C@H]1C2
• InChI: InChI=1S/C66H68N6/c1-63(2)39-21-37-23-59(67-31-45(37)49(63)25-39)55-11-9-13-57(71-55)61-27-41-43(51-29-53(65(51,5)6)47(41)33-69-61)19-35-15-17-36(18-16-35)20-44-42-28-62(70-34-48(42)54-30-52(44)66(54,7)8)58-14-10-12-56(72-58)60-24-38-22-40-26-50(64(40,3)4)46(38)32-68-60/h9-18,23-24,27-28,31-34,39-40,43-44,49-54H,19-22,25-26,29-30H2,1-8H3/t39-,40-,43-,44-,49-,50-,51+,52+,53-,54-/m1/s1
• InChIKey: WVLNRFFZSGFSAL-QTYNWIEISA-N
• XLogP: 15.04
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.31
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene?

The IUPAC name of (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene (CID 177449346) is (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene is CC1(C)[C@@H]2Cc3cc(-c4cccc(-c5cc6c(cn5)[C@H]5C[C@@H]([C@@H]6Cc6ccc(C[C@@H]7c8cc(-c9cccc(-c%10cc%11c(cn%10)[C@H]%10C[C@@H](C%11)C%10(C)C)n9)ncc8[C@H]8C[C@@H]7C8(C)C)cc6)C5(C)C)n4)ncc3[C@H]1C2.

What is the InChIKey of (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene?

The InChIKey is WVLNRFFZSGFSAL-QTYNWIEISA-N. The full InChI is InChI=1S/C66H68N6/c1-63(2)39-21-37-23-59(67-31-45(37)49(63)25-39)55-11-9-13-57(71-55)61-27-41-43(51-29-53(65(51,5)6)47(41)33-69-61)19-35-15-17-36(18-16-35)20-44-42-28-62(70-34-48(42)54-30-52(44)66(54,7)8)58-14-10-12-56(72-58)60-24-38-22-40-26-50(64(40,3)4)46(38)32-68-60/h9-18,23-24,27-28,31-34,39-40,43-44,49-54H,19-22,25-26,29-30H2,1-8H3/t39-,40-,43-,44-,49-,50-,51+,52+,53-,54-/m1/s1.

What are the key properties of (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene?

(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene has a molecular weight of 945.31 g/mol, XLogP of 15.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-8-[[4-[[(1S,8S,9S)-5-[6-[(1S,9S)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]-2-pyridinyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-8-yl]methyl]phenyl]methyl]-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 177449346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).