(1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one

C28H36N8O2 — CID 166635973

IUPAC(1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIInChI=1S/C28H36N8O2/c1-17(2)24-25-20-10-5-4-9-19(20)15-23(27(37)30-24)35(25)28(38)22-16-21(26-32-31-18(3)36(26)33-22)29-11-8-14-34-12-6-7-13-34/h4-5,9-10,16-17,23-25,29H,6-8,11-15H2,1-3H3,(H,30,37)/t23-,24+,25+/m0/s1
InChIKeyXYPBPHZMEOCLHP-ISJGIBHGSA-N
MW516.65 g/mol
LogP2.59
Rot. Bonds7

About (1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (PubChem CID 166635973) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is (1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
PubChem CID166635973
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name(1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIInChI=1S/C28H36N8O2/c1-17(2)24-25-20-10-5-4-9-19(20)15-23(27(37)30-24)35(25)28(38)22-16-21(26-32-31-18(3)36(26)33-22)29-11-8-14-34-12-6-7-13-34/h4-5,9-10,16-17,23-25,29H,6-8,11-15H2,1-3H3,(H,30,37)/t23-,24+,25+/m0/s1
InChIKeyXYPBPHZMEOCLHP-ISJGIBHGSA-N
XLogP2.59
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (CID 166635973) is (1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12.
What is the InChIKey of (1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The InChIKey is XYPBPHZMEOCLHP-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-17(2)24-25-20-10-5-4-9-19(20)15-23(27(37)30-24)35(25)28(38)22-16-21(26-32-31-18(3)36(26)33-22)29-11-8-14-34-12-6-7-13-34/h4-5,9-10,16-17,23-25,29H,6-8,11-15H2,1-3H3,(H,30,37)/t23-,24+,25+/m0/s1.
What are the key properties of (1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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 516.65 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-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 166635973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).