[1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium

C36H49N10O3+ — CID 163489995

About [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium

[1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium (PubChem CID 163489995) has the molecular formula C36H49N10O3+ and a molecular weight of 669.86 g/mol. Its IUPAC name is [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium.

Molecular Properties

• Compound Name: [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium
• PubChem CID: 163489995
• Molecular Formula: C36H49N10O3+
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.40
• IUPAC Name: [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium
• SMILES: [H]/N=C(/C=C(NC(=O)NC1CCC(Oc2ccc3nnc(N4C(C)CCCC4C)n3c2)c2ccccc21)[NH2+]c1cnn(CCO)c1)C(C)(C)C
• InChI: InChI=1S/C36H48N10O3/c1-23-9-8-10-24(2)46(23)35-43-42-33-16-13-26(22-45(33)35)49-30-15-14-29(27-11-6-7-12-28(27)30)40-34(48)41-32(19-31(37)36(3,4)5)39-25-20-38-44(21-25)17-18-47/h6-7,11-13,16,19-24,29-30,37,39,47H,8-10,14-15,17-18H2,1-5H3,(H2,40,41,48)/p+1/b32-19?,37-31-
• InChIKey: CLTKPWGFGLSQFG-JFCDMQGKSA-O
• XLogP: 4.74
• TPSA: 162.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium?

The IUPAC name of [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium (CID 163489995) is [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium.

What is the SMILES notation for [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium?

The canonical SMILES for [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium is [H]/N=C(/C=C(NC(=O)NC1CCC(Oc2ccc3nnc(N4C(C)CCCC4C)n3c2)c2ccccc21)[NH2+]c1cnn(CCO)c1)C(C)(C)C.

What is the InChIKey of [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium?

The InChIKey is CLTKPWGFGLSQFG-JFCDMQGKSA-O. The full InChI is InChI=1S/C36H48N10O3/c1-23-9-8-10-24(2)46(23)35-43-42-33-16-13-26(22-45(33)35)49-30-15-14-29(27-11-6-7-12-28(27)30)40-34(48)41-32(19-31(37)36(3,4)5)39-25-20-38-44(21-25)17-18-47/h6-7,11-13,16,19-24,29-30,37,39,47H,8-10,14-15,17-18H2,1-5H3,(H2,40,41,48)/p+1/b32-19?,37-31-.

What are the key properties of [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium?

[1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium has a molecular weight of 669.86 g/mol, XLogP of 4.74, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[3-(2,6-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-3-imino-4,4-dimethylpent-1-enyl]-[1-(2-hydroxyethyl)pyrazol-4-yl]azanium is sourced from PubChem (CID 163489995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).