6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one

C27H23ClN4O4 — CID 123216889

About 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 123216889) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 123216889
• Molecular Formula: C27H23ClN4O4
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.14
• IUPAC Name: 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: O=C1NCCc2cc(-c3ccc(-c4nc5nc(OC6COC7CCOC76)[nH]c5cc4Cl)cc3)ccc21
• InChI: InChI=1S/C27H23ClN4O4/c28-19-12-20-25(32-27(30-20)36-22-13-35-21-8-10-34-24(21)22)31-23(19)15-3-1-14(2-4-15)16-5-6-18-17(11-16)7-9-29-26(18)33/h1-6,11-12,21-22,24H,7-10,13H2,(H,29,33)(H,30,31,32)
• InChIKey: FSORLHYMQGVZMB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 123216889) is 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(-c3ccc(-c4nc5nc(OC6COC7CCOC76)[nH]c5cc4Cl)cc3)ccc21.

What is the InChIKey of 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is FSORLHYMQGVZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c28-19-12-20-25(32-27(30-20)36-22-13-35-21-8-10-34-24(21)22)31-23(19)15-3-1-14(2-4-15)16-5-6-18-17(11-16)7-9-29-26(18)33/h1-6,11-12,21-22,24H,7-10,13H2,(H,29,33)(H,30,31,32).

What are the key properties of 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 502.96 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 123216889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).