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(1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine

C22H25N9 — CID 156845361

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(c1ccc(-c2ccc(-c3cnn(C)n3)c3cn[nH]c23)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C22H25N9/c1-30(15-9-13-3-4-14(10-15)25-13)21-8-7-19(26-27-21)17-6-5-16(18-11-23-28-22(17)18)20-12-24-31(2)29-20/h5-8,11-15,25H,3-4,9-10H2,1-2H3,(H,23,28)/t13-,14+,15?
InChIKeyKNWXOUGLJCIMTR-YIONKMFJSA-N
MW415.51 g/mol
LogP2.53
Rot. Bonds4

About (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine

(1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 156845361) has the molecular formula C22H25N9 and a molecular weight of 415.51 g/mol. Its IUPAC name is (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID156845361
Molecular FormulaC22H25N9
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name(1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(c1ccc(-c2ccc(-c3cnn(C)n3)c3cn[nH]c23)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C22H25N9/c1-30(15-9-13-3-4-14(10-15)25-13)21-8-7-19(26-27-21)17-6-5-16(18-11-23-28-22(17)18)20-12-24-31(2)29-20/h5-8,11-15,25H,3-4,9-10H2,1-2H3,(H,23,28)/t13-,14+,15?
InChIKeyKNWXOUGLJCIMTR-YIONKMFJSA-N
XLogP2.53
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine (CID 156845361) is (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine is CN(c1ccc(-c2ccc(-c3cnn(C)n3)c3cn[nH]c23)nn1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is KNWXOUGLJCIMTR-YIONKMFJSA-N. The full InChI is InChI=1S/C22H25N9/c1-30(15-9-13-3-4-14(10-15)25-13)21-8-7-19(26-27-21)17-6-5-16(18-11-23-28-22(17)18)20-12-24-31(2)29-20/h5-8,11-15,25H,3-4,9-10H2,1-2H3,(H,23,28)/t13-,14+,15?.
What are the key properties of (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine?
(1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 415.51 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-methyl-N-[6-[4-(2-methyltriazol-4-yl)-1H-indazol-7-yl]pyridazin-3-yl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 156845361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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