[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]-(2-morpholin-4-ylethyl)azanium

C37H54N9O3+ — CID 163674602

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]-(2-morpholin-4-ylethyl)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]-(2-morpholin-4-ylethyl)azanium (PubChem CID 163674602) has the molecular formula C37H54N9O3+ and a molecular weight of 672.90 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]-(2-morpholin-4-ylethyl)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]-(2-morpholin-4-ylethyl)azanium
• PubChem CID: 163674602
• Molecular Formula: C37H54N9O3+
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.43
• 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]-(2-morpholin-4-ylethyl)azanium
• SMILES: [H]/N=C(/C=C(NC(=O)NC1CCC(Oc2ccc3nnc(N4C(C)CCCC4C)n3c2)c2ccccc21)[NH2+]CCN1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C37H53N9O3/c1-25-9-8-10-26(2)46(25)36-43-42-34-16-13-27(24-45(34)36)49-31-15-14-30(28-11-6-7-12-29(28)31)40-35(47)41-33(23-32(38)37(3,4)5)39-17-18-44-19-21-48-22-20-44/h6-7,11-13,16,23-26,30-31,38-39H,8-10,14-15,17-22H2,1-5H3,(H2,40,41,47)/p+1/b33-23?,38-32-
• InChIKey: JFOHZFYHQIDLSC-XFGLHYMNSA-O
• XLogP: 4.55
• TPSA: 136.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-(2-morpholin-4-ylethyl)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]-(2-morpholin-4-ylethyl)azanium (CID 163674602) 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]-(2-morpholin-4-ylethyl)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]-(2-morpholin-4-ylethyl)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]-(2-morpholin-4-ylethyl)azanium is [H]/N=C(/C=C(NC(=O)NC1CCC(Oc2ccc3nnc(N4C(C)CCCC4C)n3c2)c2ccccc21)[NH2+]CCN1CCOCC1)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]-(2-morpholin-4-ylethyl)azanium?

The InChIKey is JFOHZFYHQIDLSC-XFGLHYMNSA-O. The full InChI is InChI=1S/C37H53N9O3/c1-25-9-8-10-26(2)46(25)36-43-42-34-16-13-27(24-45(34)36)49-31-15-14-30(28-11-6-7-12-29(28)31)40-35(47)41-33(23-32(38)37(3,4)5)39-17-18-44-19-21-48-22-20-44/h6-7,11-13,16,23-26,30-31,38-39H,8-10,14-15,17-22H2,1-5H3,(H2,40,41,47)/p+1/b33-23?,38-32-.

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]-(2-morpholin-4-ylethyl)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]-(2-morpholin-4-ylethyl)azanium has a molecular weight of 672.90 g/mol, XLogP of 4.55, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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]-(2-morpholin-4-ylethyl)azanium is sourced from PubChem (CID 163674602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).