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

C25H30N8O2 — CID 166634222

IUPAC(1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIInChI=1S/C25H30N8O2/c1-16-28-29-23-19(26-9-6-12-31-10-4-5-11-31)14-20(30-33(16)23)25(35)32-21-13-17-7-2-3-8-18(17)22(32)15-27-24(21)34/h2-3,7-8,14,21-22,26H,4-6,9-13,15H2,1H3,(H,27,34)/t21-,22-/m0/s1
InChIKeyKJDAPEOBMGLZBI-VXKWHMMOSA-N
MW474.57 g/mol
LogP1.57
Rot. Bonds6

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

(1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (PubChem CID 166634222) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
PubChem CID166634222
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name(1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
SMILESCc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIInChI=1S/C25H30N8O2/c1-16-28-29-23-19(26-9-6-12-31-10-4-5-11-31)14-20(30-33(16)23)25(35)32-21-13-17-7-2-3-8-18(17)22(32)15-27-24(21)34/h2-3,7-8,14,21-22,26H,4-6,9-13,15H2,1H3,(H,27,34)/t21-,22-/m0/s1
InChIKeyKJDAPEOBMGLZBI-VXKWHMMOSA-N
XLogP1.57
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The IUPAC name of (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one (CID 166634222) is (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one.
What is the SMILES notation for (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The canonical SMILES for (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12.
What is the InChIKey of (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
The InChIKey is KJDAPEOBMGLZBI-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-16-28-29-23-19(26-9-6-12-31-10-4-5-11-31)14-20(30-33(16)23)25(35)32-21-13-17-7-2-3-8-18(17)22(32)15-27-24(21)34/h2-3,7-8,14,21-22,26H,4-6,9-13,15H2,1H3,(H,27,34)/t21-,22-/m0/s1.
What are the key properties of (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one?
(1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one has a molecular weight of 474.57 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one is sourced from PubChem (CID 166634222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).