methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate

C46H43N7O3 — CID 67696406

About methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate

methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate (PubChem CID 67696406) has the molecular formula C46H43N7O3 and a molecular weight of 741.90 g/mol. Its IUPAC name is methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate
• PubChem CID: 67696406
• Molecular Formula: C46H43N7O3
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.34
• IUPAC Name: methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate
• SMILES: CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C(C(=O)OC)N(C(C)=O)CC2
• InChI: InChI=1S/C46H43N7O3/c1-4-16-41-47-40-29-30-51(32(2)54)43(45(55)56-3)42(40)52(41)31-33-25-27-34(28-26-33)38-23-14-15-24-39(38)44-48-49-50-53(44)46(35-17-8-5-9-18-35,36-19-10-6-11-20-36)37-21-12-7-13-22-37/h5-15,17-28,43H,4,16,29-31H2,1-3H3
• InChIKey: XFFBADXDDZLUBY-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 108.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	7.66
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 methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate?

The IUPAC name of methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate (CID 67696406) is methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate.

What is the SMILES notation for methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate?

The canonical SMILES for methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate is CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc1)C(C(=O)OC)N(C(C)=O)CC2.

What is the InChIKey of methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate?

The InChIKey is XFFBADXDDZLUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N7O3/c1-4-16-41-47-40-29-30-51(32(2)54)43(45(55)56-3)42(40)52(41)31-33-25-27-34(28-26-33)38-23-14-15-24-39(38)44-48-49-50-53(44)46(35-17-8-5-9-18-35,36-19-10-6-11-20-36)37-21-12-7-13-22-37/h5-15,17-28,43H,4,16,29-31H2,1-3H3.

What are the key properties of methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate?

methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate has a molecular weight of 741.90 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate is sourced from PubChem (CID 67696406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).