ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate

C47H41N7O2 — CID 139665701

About ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate

ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate (PubChem CID 139665701) has the molecular formula C47H41N7O2 and a molecular weight of 735.89 g/mol. Its IUPAC name is ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate
• PubChem CID: 139665701
• Molecular Formula: C47H41N7O2
• Molecular Weight: 735.89 g/mol
• Exact Mass: 735.33
• IUPAC Name: ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate
• SMILES: CCCN(Cc1ccc2nc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)ccc2c1)c1ncccc1C(=O)OCC
• InChI: InChI=1S/C47H41N7O2/c1-3-31-53(45-41(25-16-30-48-45)46(55)56-4-2)33-34-26-28-42-35(32-34)27-29-43(49-42)39-23-14-15-24-40(39)44-50-52-54(51-44)47(36-17-8-5-9-18-36,37-19-10-6-11-20-37)38-21-12-7-13-22-38/h5-30,32H,3-4,31,33H2,1-2H3
• InChIKey: CCWRFAVSQMEUCD-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 98.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.89
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate (CID 139665701) is ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate is CCCN(Cc1ccc2nc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)ccc2c1)c1ncccc1C(=O)OCC.

What is the InChIKey of ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate?

The InChIKey is CCWRFAVSQMEUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N7O2/c1-3-31-53(45-41(25-16-30-48-45)46(55)56-4-2)33-34-26-28-42-35(32-34)27-29-43(49-42)39-23-14-15-24-40(39)44-50-52-54(51-44)47(36-17-8-5-9-18-36,37-19-10-6-11-20-37)38-21-12-7-13-22-38/h5-30,32H,3-4,31,33H2,1-2H3.

What are the key properties of ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate?

ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate has a molecular weight of 735.89 g/mol, XLogP of 9.38, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[propyl-[[2-[2-(2-trityltetrazol-5-yl)phenyl]quinolin-6-yl]methyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 139665701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).