2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile

C29H27ClN4O4 — CID 134531633

About 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile

2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile (PubChem CID 134531633) has the molecular formula C29H27ClN4O4 and a molecular weight of 531.01 g/mol. Its IUPAC name is 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile
• PubChem CID: 134531633
• Molecular Formula: C29H27ClN4O4
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile
• SMILES: Cc1ccc([C@H](NC2=C(Nc3ccc(Cl)c4c3C(=O)N(c3ccccc3C#N)C4)C(O)C2=O)C(C)(C)C)o1
• InChI: InChI=1S/C29H27ClN4O4/c1-15-9-12-21(38-15)27(29(2,3)4)33-24-23(25(35)26(24)36)32-19-11-10-18(30)17-14-34(28(37)22(17)19)20-8-6-5-7-16(20)13-31/h5-12,25,27,32-33,35H,14H2,1-4H3/t25?,27-/m0/s1
• InChIKey: ZLHXZBBREHEPIJ-GPNIZQGCSA-N
• XLogP: 5.22
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile?

The IUPAC name of 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile (CID 134531633) is 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile.

What is the SMILES notation for 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile?

The canonical SMILES for 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile is Cc1ccc([C@H](NC2=C(Nc3ccc(Cl)c4c3C(=O)N(c3ccccc3C#N)C4)C(O)C2=O)C(C)(C)C)o1.

What is the InChIKey of 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile?

The InChIKey is ZLHXZBBREHEPIJ-GPNIZQGCSA-N. The full InChI is InChI=1S/C29H27ClN4O4/c1-15-9-12-21(38-15)27(29(2,3)4)33-24-23(25(35)26(24)36)32-19-11-10-18(30)17-14-34(28(37)22(17)19)20-8-6-5-7-16(20)13-31/h5-12,25,27,32-33,35H,14H2,1-4H3/t25?,27-/m0/s1.

What are the key properties of 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile?

2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile has a molecular weight of 531.01 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-hydroxy-3-oxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]benzonitrile is sourced from PubChem (CID 134531633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).