tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

C37H39N5O4 — CID 136598417

About tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 136598417) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 136598417
• Molecular Formula: C37H39N5O4
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.30
• IUPAC Name: tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4ccccc4O)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
• InChI: InChI=1S/C37H39N5O4/c1-36(2,3)46-35(44)40-37(18-7-19-37)26-12-14-27(15-13-26)42-33(29-10-4-5-11-32(29)43)39-31-17-16-30(38-34(31)42)25-8-6-9-28(24-25)41-20-22-45-23-21-41/h4-6,8-17,24,43H,7,18-23H2,1-3H3,(H,40,44)
• InChIKey: DBGBYSDHZYCBPL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 136598417) is tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4ccccc4O)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is DBGBYSDHZYCBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-36(2,3)46-35(44)40-37(18-7-19-37)26-12-14-27(15-13-26)42-33(29-10-4-5-11-32(29)43)39-31-17-16-30(38-34(31)42)25-8-6-9-28(24-25)41-20-22-45-23-21-41/h4-6,8-17,24,43H,7,18-23H2,1-3H3,(H,40,44).

What are the key properties of tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 617.75 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[2-(2-hydroxyphenyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 136598417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).