1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one

C54H49N9O — CID 67910430

About 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one

1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one (PubChem CID 67910430) has the molecular formula C54H49N9O and a molecular weight of 840.05 g/mol. Its IUPAC name is 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one
• PubChem CID: 67910430
• Molecular Formula: C54H49N9O
• Molecular Weight: 840.05 g/mol
• Exact Mass: 839.41
• IUPAC Name: 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one
• SMILES: CCCCc1nc2ccc(N3CCCN(Cc4ccccc4)C3=O)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C54H49N9O/c1-2-3-29-49-55-48-34-35-50(61-37-18-36-60(53(61)64)38-40-19-8-4-9-20-40)56-52(48)62(49)39-41-30-32-42(33-31-41)46-27-16-17-28-47(46)51-57-58-59-63(51)54(43-21-10-5-11-22-43,44-23-12-6-13-24-44)45-25-14-7-15-26-45/h4-17,19-28,30-35H,2-3,18,29,36-39H2,1H3
• InChIKey: AWPVAKBQULNRFR-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 97.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.05
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one?

The IUPAC name of 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one (CID 67910430) is 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one.

What is the SMILES notation for 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one?

The canonical SMILES for 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one is CCCCc1nc2ccc(N3CCCN(Cc4ccccc4)C3=O)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one?

The InChIKey is AWPVAKBQULNRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N9O/c1-2-3-29-49-55-48-34-35-50(61-37-18-36-60(53(61)64)38-40-19-8-4-9-20-40)56-52(48)62(49)39-41-30-32-42(33-31-41)46-27-16-17-28-47(46)51-57-58-59-63(51)54(43-21-10-5-11-22-43,44-23-12-6-13-24-44)45-25-14-7-15-26-45/h4-17,19-28,30-35H,2-3,18,29,36-39H2,1H3.

What are the key properties of 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one?

1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one has a molecular weight of 840.05 g/mol, XLogP of 10.82, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 67910430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).