tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate

C30H37N5O3 — CID 68993594

About tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate

tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate (PubChem CID 68993594) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate
• PubChem CID: 68993594
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate
• SMILES: CCOCN(C(=O)OC(C)(C)C)n1cnc2c(N(Cc3ccccc3)Cc3ccccc3)nc(C)c(C)c21
• InChI: InChI=1S/C30H37N5O3/c1-7-37-21-35(29(36)38-30(4,5)6)34-20-31-26-27(34)22(2)23(3)32-28(26)33(18-24-14-10-8-11-15-24)19-25-16-12-9-13-17-25/h8-17,20H,7,18-19,21H2,1-6H3
• InChIKey: UPUBFRLAYIVFMY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate?

The IUPAC name of tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate (CID 68993594) is tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate is CCOCN(C(=O)OC(C)(C)C)n1cnc2c(N(Cc3ccccc3)Cc3ccccc3)nc(C)c(C)c21.

What is the InChIKey of tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate?

The InChIKey is UPUBFRLAYIVFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-7-37-21-35(29(36)38-30(4,5)6)34-20-31-26-27(34)22(2)23(3)32-28(26)33(18-24-14-10-8-11-15-24)19-25-16-12-9-13-17-25/h8-17,20H,7,18-19,21H2,1-6H3.

What are the key properties of tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate?

tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate has a molecular weight of 515.66 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(dibenzylamino)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]-N-(ethoxymethyl)carbamate is sourced from PubChem (CID 68993594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).