(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

C30H40FN8O2+ — CID 162396652

IUPAC(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1[nH]nc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)n[n+]12
InChIInChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26H,10-14,16H2,1-5H3,(H2,32,33,36,40)/p+1/t24-,25+,26+/m0/s1
InChIKeyWRSLAZHMUSOZIV-JIMJEQGWSA-O
MW563.70 g/mol
LogP2.74
Rot. Bonds6

About (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (PubChem CID 162396652) has the molecular formula C30H40FN8O2+ and a molecular weight of 563.70 g/mol. Its IUPAC name is (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
PubChem CID162396652
Molecular FormulaC30H40FN8O2+
Molecular Weight563.70 g/mol
Exact Mass563.33
IUPAC Name(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1[nH]nc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)n[n+]12
InChIInChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26H,10-14,16H2,1-5H3,(H2,32,33,36,40)/p+1/t24-,25+,26+/m0/s1
InChIKeyWRSLAZHMUSOZIV-JIMJEQGWSA-O
XLogP2.74
TPSA110.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The IUPAC name of (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (CID 162396652) is (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.
What is the SMILES notation for (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The canonical SMILES for (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is Cc1[nH]nc2c(NC3CCN(CC(C)(C)F)CC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)n[n+]12.
What is the InChIKey of (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The InChIKey is WRSLAZHMUSOZIV-JIMJEQGWSA-O. The full InChI is InChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26H,10-14,16H2,1-5H3,(H2,32,33,36,40)/p+1/t24-,25+,26+/m0/s1.
What are the key properties of (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
(1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one has a molecular weight of 563.70 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-13-[8-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]amino]-3-methyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is sourced from PubChem (CID 162396652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).