10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

C27H25N9O2 — CID 166005905

About 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene

10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (PubChem CID 166005905) has the molecular formula C27H25N9O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

Molecular Properties

• Compound Name: 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
• PubChem CID: 166005905
• Molecular Formula: C27H25N9O2
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.21
• IUPAC Name: 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
• SMILES: [C-]#[N+]COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C27H25N9O2/c1-28-16-38-21-8-22(26-23-11-31-32-27(23)33-36(26)15-21)18-4-5-24(29-10-18)34-13-19-7-20(14-34)35(19)12-17-3-6-25(37-2)30-9-17/h3-6,8-11,15,19-20H,7,12-14,16H2,2H3,(H,32,33)
• InChIKey: RVEOHPWDTWWSJN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 101.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The IUPAC name of 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene (CID 166005905) is 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene.

What is the SMILES notation for 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The canonical SMILES for 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is [C-]#[N+]COc1cc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(OC)nc3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

The InChIKey is RVEOHPWDTWWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O2/c1-28-16-38-21-8-22(26-23-11-31-32-27(23)33-36(26)15-21)18-4-5-24(29-10-18)34-13-19-7-20(14-34)35(19)12-17-3-6-25(37-2)30-9-17/h3-6,8-11,15,19-20H,7,12-14,16H2,2H3,(H,32,33).

What are the key properties of 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene?

10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene has a molecular weight of 507.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(isocyanomethoxy)-12-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene is sourced from PubChem (CID 166005905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).