(1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen
C25H37N7O3S — CID 171624021
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen
SMILESCC1(C)C[C@H]2N(c3cccc(N)n3)c3nc(N)ncc3[C@@]2(C)CO1.CS(C)=O.Cn1ccccc1=O.[H][H]
InChIInChI=1S/C17H22N6O.C6H7NO.C2H6OS.H2/c1-16(2)7-11-17(3,9-24-16)10-8-20-15(19)22-14(10)23(11)13-6-4-5-12(18)21-13;1-7-5-3-2-4-6(7)8;1-4(2)3;/h4-6,8,11H,7,9H2,1-3H3,(H2,18,21)(H2,19,20,22);2-5H,1H3;1-2H3;1H/t11-,17-;;;/m1.../s1
InChIKeyVTXVENCZTHKUSW-RSFGLFNHSA-N
MW515.68 g/mol
LogP2.64
Rot. Bonds1
About (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen
(1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen (PubChem CID 171624021) has the molecular formula C25H37N7O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen.
Molecular Properties
| Compound Name | (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen |
|---|---|
| PubChem CID | 171624021 |
| Molecular Formula | C25H37N7O3S |
| Molecular Weight | 515.68 g/mol |
| Exact Mass | 515.27 |
| IUPAC Name | (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen |
| SMILES | CC1(C)C[C@H]2N(c3cccc(N)n3)c3nc(N)ncc3[C@@]2(C)CO1.CS(C)=O.Cn1ccccc1=O.[H][H] |
| InChI | InChI=1S/C17H22N6O.C6H7NO.C2H6OS.H2/c1-16(2)7-11-17(3,9-24-16)10-8-20-15(19)22-14(10)23(11)13-6-4-5-12(18)21-13;1-7-5-3-2-4-6(7)8;1-4(2)3;/h4-6,8,11H,7,9H2,1-3H3,(H2,18,21)(H2,19,20,22);2-5H,1H3;1-2H3;1H/t11-,17-;;;/m1.../s1 |
| InChIKey | VTXVENCZTHKUSW-RSFGLFNHSA-N |
| XLogP | 2.64 |
| TPSA | 142.25 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 36 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 515.68 |
| LogP ≤ 5 | 2.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen?
The IUPAC name of (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen (CID 171624021) is (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen.
What is the SMILES notation for (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen?
The canonical SMILES for (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen is CC1(C)C[C@H]2N(c3cccc(N)n3)c3nc(N)ncc3[C@@]2(C)CO1.CS(C)=O.Cn1ccccc1=O.[H][H].
What is the InChIKey of (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen?
The InChIKey is VTXVENCZTHKUSW-RSFGLFNHSA-N. The full InChI is InChI=1S/C17H22N6O.C6H7NO.C2H6OS.H2/c1-16(2)7-11-17(3,9-24-16)10-8-20-15(19)22-14(10)23(11)13-6-4-5-12(18)21-13;1-7-5-3-2-4-6(7)8;1-4(2)3;/h4-6,8,11H,7,9H2,1-3H3,(H2,18,21)(H2,19,20,22);2-5H,1H3;1-2H3;1H/t11-,17-;;;/m1.../s1.
What are the key properties of (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen?
(1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen has a molecular weight of 515.68 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-8-(6-amino-2-pyridinyl)-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-methylpyridin-2-one;methylsulfinylmethane;molecular hydrogen is sourced from PubChem (CID 171624021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171624021 — identifiers, structure, computed properties (public domain)
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