tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

C29H33N5O3 — CID 145271390

About tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 145271390) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 145271390
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3c(N(Cc4ccccc4)Cc4ccccc4)nccc32)C1
• InChI: InChI=1S/C29H33N5O3/c1-29(2,3)37-28(36)32-17-15-23(20-32)34-24-14-16-30-26(25(24)31-27(34)35)33(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-14,16,23H,15,17-20H2,1-3H3,(H,31,35)
• InChIKey: KDLYBJDNSDHMNW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 145271390) is tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3c(N(Cc4ccccc4)Cc4ccccc4)nccc32)C1.

What is the InChIKey of tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is KDLYBJDNSDHMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-29(2,3)37-28(36)32-17-15-23(20-32)34-24-14-16-30-26(25(24)31-27(34)35)33(18-21-10-6-4-7-11-21)19-22-12-8-5-9-13-22/h4-14,16,23H,15,17-20H2,1-3H3,(H,31,35).

What are the key properties of tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(dibenzylamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145271390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).