1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one

C28H27ClN6O — CID 58514614

About 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one

1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one (PubChem CID 58514614) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one
• PubChem CID: 58514614
• Molecular Formula: C28H27ClN6O
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.19
• IUPAC Name: 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one
• SMILES: CN(C)CCCCC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl
• InChI: InChI=1S/C28H27ClN6O/c1-34(2)15-4-3-7-27(36)22-10-9-21(17-23(22)29)25-12-13-26-28(31-25)35(33-32-26)18-19-8-11-24-20(16-19)6-5-14-30-24/h5-6,8-14,16-17H,3-4,7,15,18H2,1-2H3
• InChIKey: SJKPUJFLWVRWGA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one?

The IUPAC name of 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one (CID 58514614) is 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one.

What is the SMILES notation for 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one?

The canonical SMILES for 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one is CN(C)CCCCC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one?

The InChIKey is SJKPUJFLWVRWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c1-34(2)15-4-3-7-27(36)22-10-9-21(17-23(22)29)25-12-13-26-28(31-25)35(33-32-26)18-19-8-11-24-20(16-19)6-5-14-30-24/h5-6,8-14,16-17H,3-4,7,15,18H2,1-2H3.

What are the key properties of 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one?

1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one has a molecular weight of 499.02 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]phenyl]-5-(dimethylamino)pentan-1-one is sourced from PubChem (CID 58514614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).