2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol

C32H41N7O2 — CID 174331258

About 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol

2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol (PubChem CID 174331258) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
• PubChem CID: 174331258
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
• SMILES: CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc3c(n2)N(c2cccc(C(C)(C)O)n2)[C@@H]2CC(C)(C)OC[C@]32C)cc1
• InChI: InChI=1S/C32H41N7O2/c1-30(2)15-26-32(5,19-41-30)24-16-33-29(36-28(24)39(26)27-9-7-8-25(35-27)31(3,4)40)34-20-10-12-21(13-11-20)38-18-22-14-23(38)17-37(22)6/h7-13,16,22-23,26,40H,14-15,17-19H2,1-6H3,(H,33,34,36)/t22-,23-,26+,32+/m0/s1
• InChIKey: IRUAOYZRQHKXSC-NCXILKBTSA-N
• XLogP: 4.71
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol (CID 174331258) is 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol is CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc3c(n2)N(c2cccc(C(C)(C)O)n2)[C@@H]2CC(C)(C)OC[C@]32C)cc1.

What is the InChIKey of 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?

The InChIKey is IRUAOYZRQHKXSC-NCXILKBTSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-30(2)15-26-32(5,19-41-30)24-16-33-29(36-28(24)39(26)27-9-7-8-25(35-27)31(3,4)40)34-20-10-12-21(13-11-20)38-18-22-14-23(38)17-37(22)6/h7-13,16,22-23,26,40H,14-15,17-19H2,1-6H3,(H,33,34,36)/t22-,23-,26+,32+/m0/s1.

What are the key properties of 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?

2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 555.73 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(1R,9R)-1,11,11-trimethyl-5-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 174331258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).