2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]anilino]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol

C32H43N7O2 — CID 171624180

About 2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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 171624180) has the molecular formula C32H43N7O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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: 171624180
• Molecular Formula: C32H43N7O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.35
• IUPAC Name: 2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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: CN1CC[C@H](CNc2ccc(Nc3ncc4c(n3)N(c3cccc(C(C)(C)O)n3)[C@H]3CC(C)(C)OC[C@@]43C)cc2)C1
• InChI: InChI=1S/C32H43N7O2/c1-30(2)16-26-32(5,20-41-30)24-18-34-29(37-28(24)39(26)27-9-7-8-25(36-27)31(3,4)40)35-23-12-10-22(11-13-23)33-17-21-14-15-38(6)19-21/h7-13,18,21,26,33,40H,14-17,19-20H2,1-6H3,(H,34,35,37)/t21-,26+,32+/m1/s1
• InChIKey: VJVXYOQOGGCUMO-FKEGGDLNSA-N
• XLogP: 5.18
• TPSA: 98.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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 171624180) is 2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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 CN1CC[C@H](CNc2ccc(Nc3ncc4c(n3)N(c3cccc(C(C)(C)O)n3)[C@H]3CC(C)(C)OC[C@@]43C)cc2)C1.

What is the InChIKey of 2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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 VJVXYOQOGGCUMO-FKEGGDLNSA-N. The full InChI is InChI=1S/C32H43N7O2/c1-30(2)16-26-32(5,20-41-30)24-18-34-29(37-28(24)39(26)27-9-7-8-25(36-27)31(3,4)40)35-23-12-10-22(11-13-23)33-17-21-14-15-38(6)19-21/h7-13,18,21,26,33,40H,14-17,19-20H2,1-6H3,(H,34,35,37)/t21-,26+,32+/m1/s1.

What are the key properties of 2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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 557.74 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(1S,9S)-1,11,11-trimethyl-5-[4-[[(3R)-1-methylpyrrolidin-3-yl]methylamino]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 171624180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).