2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C32H34ClN7O4 — CID 155352022

About 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 155352022) has the molecular formula C32H34ClN7O4 and a molecular weight of 616.12 g/mol. Its IUPAC name is 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 155352022
• Molecular Formula: C32H34ClN7O4
• Molecular Weight: 616.12 g/mol
• Exact Mass: 615.24
• IUPAC Name: 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)OCCNCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
• InChI: InChI=1S/C32H34ClN7O4/c1-20(36-31(42)44-32(2,3)4)30(41)43-15-14-34-18-24-9-8-23(17-25(24)33)27-11-12-28-29(37-27)40(39-38-28)19-21-7-10-26-22(16-21)6-5-13-35-26/h5-13,16-17,20,34H,14-15,18-19H2,1-4H3,(H,36,42)
• InChIKey: QMUQFFKORGWUKJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.12
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 155352022) is 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)OCCNCc1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl.

What is the InChIKey of 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is QMUQFFKORGWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O4/c1-20(36-31(42)44-32(2,3)4)30(41)43-15-14-34-18-24-9-8-23(17-25(24)33)27-11-12-28-29(37-27)40(39-38-28)19-21-7-10-26-22(16-21)6-5-13-35-26/h5-13,16-17,20,34H,14-15,18-19H2,1-4H3,(H,36,42).

What are the key properties of 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 616.12 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]methylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 155352022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).