2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium

C35H42ClN8+ — CID 158108269

About 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium

2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium (PubChem CID 158108269) has the molecular formula C35H42ClN8+ and a molecular weight of 610.23 g/mol. Its IUPAC name is 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium.

Molecular Properties

• Compound Name: 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium
• PubChem CID: 158108269
• Molecular Formula: C35H42ClN8+
• Molecular Weight: 610.23 g/mol
• Exact Mass: 609.32
• IUPAC Name: 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC[N+](C)(CC)CC)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1
• InChI: InChI=1S/C35H42ClN8/c1-6-25-23-38-35-29(33(25)40-31(7-2)26-14-11-10-12-15-26)20-28(21-30(35)36)39-34(27-16-13-17-37-22-27)32-24-43(42-41-32)18-19-44(5,8-3)9-4/h1,10-17,20-24,31,34,39,41-42H,7-9,18-19H2,2-5H3,(H,38,40)/q+1/t31-,34+/m1/s1
• InChIKey: LAJKXALNQYXWEN-FJQKOURKSA-N
• XLogP: 6.63
• TPSA: 77.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.23
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium?

The IUPAC name of 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium (CID 158108269) is 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium.

What is the SMILES notation for 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium?

The canonical SMILES for 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CC[N+](C)(CC)CC)NN3)c3cccnc3)cc2c1N[C@H](CC)c1ccccc1.

What is the InChIKey of 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium?

The InChIKey is LAJKXALNQYXWEN-FJQKOURKSA-N. The full InChI is InChI=1S/C35H42ClN8/c1-6-25-23-38-35-29(33(25)40-31(7-2)26-14-11-10-12-15-26)20-28(21-30(35)36)39-34(27-16-13-17-37-22-27)32-24-43(42-41-32)18-19-44(5,8-3)9-4/h1,10-17,20-24,31,34,39,41-42H,7-9,18-19H2,2-5H3,(H,38,40)/q+1/t31-,34+/m1/s1.

What are the key properties of 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium?

2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium has a molecular weight of 610.23 g/mol, XLogP of 6.63, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(S)-[[8-chloro-3-ethynyl-4-[[(1R)-1-phenylpropyl]amino]quinolin-6-yl]amino]-pyridin-3-ylmethyl]-1,2-dihydrotriazol-3-yl]ethyl-diethyl-methylazanium is sourced from PubChem (CID 158108269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).