[3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium

C40H56N9O2+ — CID 163961678

About [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium

[3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium (PubChem CID 163961678) has the molecular formula C40H56N9O2+ and a molecular weight of 694.95 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium.

Molecular Properties

• Compound Name: [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium
• PubChem CID: 163961678
• Molecular Formula: C40H56N9O2+
• Molecular Weight: 694.95 g/mol
• Exact Mass: 694.46
• IUPAC Name: [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium
• SMILES: [H]/N=C(/CC(NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)[NH2+]c1cccc(CCN(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C40H55N9O2/c1-27-12-9-10-22-48(27)39-46-45-37-20-17-30(26-49(37)39)51-34-19-18-33(31-15-7-8-16-32(31)34)43-38(50)44-36(25-35(41)40(2,3)4)42-29-14-11-13-28(24-29)21-23-47(5)6/h7-8,11,13-17,20,24,26-27,33-34,36,41-42H,9-10,12,18-19,21-23,25H2,1-6H3,(H2,43,44,50)/p+1/b41-35-
• InChIKey: SIAGLYLHMMYKAA-LCNSVZBRSA-O
• XLogP: 6.14
• TPSA: 127.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium?

The IUPAC name of [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium (CID 163961678) is [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium.

What is the SMILES notation for [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium?

The canonical SMILES for [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium is [H]/N=C(/CC(NC(=O)NC1CCC(Oc2ccc3nnc(N4CCCCC4C)n3c2)c2ccccc21)[NH2+]c1cccc(CCN(C)C)c1)C(C)(C)C.

What is the InChIKey of [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium?

The InChIKey is SIAGLYLHMMYKAA-LCNSVZBRSA-O. The full InChI is InChI=1S/C40H55N9O2/c1-27-12-9-10-22-48(27)39-46-45-37-20-17-30(26-49(37)39)51-34-19-18-33(31-15-7-8-16-32(31)34)43-38(50)44-36(25-35(41)40(2,3)4)42-29-14-11-13-28(24-29)21-23-47(5)6/h7-8,11,13-17,20,24,26-27,33-34,36,41-42H,9-10,12,18-19,21-23,25H2,1-6H3,(H2,43,44,50)/p+1/b41-35-.

What are the key properties of [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium?

[3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium has a molecular weight of 694.95 g/mol, XLogP of 6.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(dimethylamino)ethyl]phenyl]-[3-imino-4,4-dimethyl-1-[[4-[[3-(2-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pentyl]azanium is sourced from PubChem (CID 163961678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).