ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate

C44H41N7O2 — CID 19932986

About ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate

ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate (PubChem CID 19932986) has the molecular formula C44H41N7O2 and a molecular weight of 699.86 g/mol. Its IUPAC name is ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate
• PubChem CID: 19932986
• Molecular Formula: C44H41N7O2
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.33
• IUPAC Name: ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate
• SMILES: CCOC(=O)C1NCCc2nc(CC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c21
• InChI: InChI=1S/C44H41N7O2/c1-3-39-46-38-28-29-45-40(43(52)53-4-2)41(38)50(39)30-31-24-26-32(27-25-31)36-22-14-15-23-37(36)42-47-48-49-51(42)44(33-16-8-5-9-17-33,34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-27,40,45H,3-4,28-30H2,1-2H3
• InChIKey: PKUCZPWBGROVIH-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
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-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate?

The IUPAC name of ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate (CID 19932986) is ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate.

What is the SMILES notation for ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate?

The canonical SMILES for ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate is CCOC(=O)C1NCCc2nc(CC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c21.

What is the InChIKey of ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate?

The InChIKey is PKUCZPWBGROVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N7O2/c1-3-39-46-38-28-29-45-40(43(52)53-4-2)41(38)50(39)30-31-24-26-32(27-25-31)36-22-14-15-23-37(36)42-47-48-49-51(42)44(33-16-8-5-9-17-33,34-18-10-6-11-19-34)35-20-12-7-13-21-35/h5-27,40,45H,3-4,28-30H2,1-2H3.

What are the key properties of ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate?

ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate has a molecular weight of 699.86 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylate is sourced from PubChem (CID 19932986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).