(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C30H40N8O2S — CID 171624854

About (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 171624854) has the molecular formula C30H40N8O2S and a molecular weight of 576.77 g/mol. Its IUPAC name is (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

• Compound Name: (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
• PubChem CID: 171624854
• Molecular Formula: C30H40N8O2S
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.30
• IUPAC Name: (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
• SMILES: CN1CCC(c2ccc(Nc3ncc4c(n3)N(c3cccc(N=S(C)(C)=O)n3)[C@@H]3CC(C)(C)OC[C@]43C)cn2)CC1
• InChI: InChI=1S/C30H40N8O2S/c1-29(2)16-24-30(3,19-40-29)22-18-32-28(33-21-10-11-23(31-17-21)20-12-14-37(4)15-13-20)35-27(22)38(24)26-9-7-8-25(34-26)36-41(5,6)39/h7-11,17-18,20,24H,12-16,19H2,1-6H3,(H,32,33,35)/t24-,30-/m1/s1
• InChIKey: OXFNRYYWNFCXKW-AYWVHJORSA-N
• XLogP: 5.16
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The IUPAC name of (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 171624854) is (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

What is the SMILES notation for (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The canonical SMILES for (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is CN1CCC(c2ccc(Nc3ncc4c(n3)N(c3cccc(N=S(C)(C)=O)n3)[C@@H]3CC(C)(C)OC[C@]43C)cn2)CC1.

What is the InChIKey of (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The InChIKey is OXFNRYYWNFCXKW-AYWVHJORSA-N. The full InChI is InChI=1S/C30H40N8O2S/c1-29(2)16-24-30(3,19-40-29)22-18-32-28(33-21-10-11-23(31-17-21)20-12-14-37(4)15-13-20)35-27(22)38(24)26-9-7-8-25(34-26)36-41(5,6)39/h7-11,17-18,20,24H,12-16,19H2,1-6H3,(H,32,33,35)/t24-,30-/m1/s1.

What are the key properties of (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

(1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 576.77 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-8-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-1,11,11-trimethyl-N-[6-(1-methylpiperidin-4-yl)-3-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 171624854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).