acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C27H26ClN3O6 — CID 161306712

About acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 161306712) has the molecular formula C27H26ClN3O6 and a molecular weight of 523.97 g/mol. Its IUPAC name is acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

• Compound Name: acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
• PubChem CID: 161306712
• Molecular Formula: C27H26ClN3O6
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.15
• IUPAC Name: acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
• SMILES: CC(=O)O.CC(C)OC(=O)c1c(N2CCc3ccc(Cl)cc3C2)oc(C=C2C=Nc3ncccc32)c1O
• InChI: InChI=1S/C25H22ClN3O4.C2H4O2/c1-14(2)32-25(31)21-22(30)20(11-16-12-28-23-19(16)4-3-8-27-23)33-24(21)29-9-7-15-5-6-18(26)10-17(15)13-29;1-2(3)4/h3-6,8,10-12,14,30H,7,9,13H2,1-2H3;1H3,(H,3,4)
• InChIKey: ZXSVEMLBPTTZKG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 125.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?

The IUPAC name of acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 161306712) is acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

What is the SMILES notation for acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?

The canonical SMILES for acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CC(=O)O.CC(C)OC(=O)c1c(N2CCc3ccc(Cl)cc3C2)oc(C=C2C=Nc3ncccc32)c1O.

What is the InChIKey of acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?

The InChIKey is ZXSVEMLBPTTZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4.C2H4O2/c1-14(2)32-25(31)21-22(30)20(11-16-12-28-23-19(16)4-3-8-27-23)33-24(21)29-9-7-15-5-6-18(26)10-17(15)13-29;1-2(3)4/h3-6,8,10-12,14,30H,7,9,13H2,1-2H3;1H3,(H,3,4).

What are the key properties of acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?

acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 523.97 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;propan-2-yl 2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 161306712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).