2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

C23H25N3O5 — CID 10410044

About 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 10410044) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
• PubChem CID: 10410044
• Molecular Formula: C23H25N3O5
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.18
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
• SMILES: Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)CC2)c1
• InChI: InChI=1S/C23H25N3O5/c1-12-10-15(31-11-12)21(23(2)8-9-23)25-17-16(19(28)20(17)29)24-14-7-5-6-13(18(14)27)22(30)26(3)4/h5-7,10-11,21,24-25,27H,8-9H2,1-4H3/t21-/m0/s1
• InChIKey: GYFWOMMWWCNUDP-NRFANRHFSA-N
• XLogP: 3.29
• TPSA: 111.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 10410044) is 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)CC2)c1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

The InChIKey is GYFWOMMWWCNUDP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-12-10-15(31-11-12)21(23(2)8-9-23)25-17-16(19(28)20(17)29)24-14-7-5-6-13(18(14)27)22(30)26(3)4/h5-7,10-11,21,24-25,27H,8-9H2,1-4H3/t21-/m0/s1.

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?

2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 423.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 10410044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).