6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide

C23H26ClN3O6 — CID 118797786

About 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide

6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide (PubChem CID 118797786) has the molecular formula C23H26ClN3O6 and a molecular weight of 475.93 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide.

Molecular Properties

• Compound Name: 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
• PubChem CID: 118797786
• Molecular Formula: C23H26ClN3O6
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.15
• IUPAC Name: 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
• SMILES: Cc1ccc([C@H](NC2C(=O)C(=O)C2Nc2ccc(Cl)c(C(=O)N(C)C)c2O)C2(C)COC2)o1
• InChI: InChI=1S/C23H26ClN3O6/c1-11-5-8-14(33-11)21(23(2)9-32-10-23)26-17-16(19(29)20(17)30)25-13-7-6-12(24)15(18(13)28)22(31)27(3)4/h5-8,16-17,21,25-26,28H,9-10H2,1-4H3/t16?,17?,21-/m0/s1
• InChIKey: DBAMSFYQTBVSRW-BPZDKFOGSA-N
• XLogP: 2.32
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide?

The IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide (CID 118797786) is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide.

What is the SMILES notation for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide?

The canonical SMILES for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide is Cc1ccc([C@H](NC2C(=O)C(=O)C2Nc2ccc(Cl)c(C(=O)N(C)C)c2O)C2(C)COC2)o1.

What is the InChIKey of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide?

The InChIKey is DBAMSFYQTBVSRW-BPZDKFOGSA-N. The full InChI is InChI=1S/C23H26ClN3O6/c1-11-5-8-14(33-11)21(23(2)9-32-10-23)26-17-16(19(29)20(17)30)25-13-7-6-12(24)15(18(13)28)22(31)27(3)4/h5-8,16-17,21,25-26,28H,9-10H2,1-4H3/t16?,17?,21-/m0/s1.

What are the key properties of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide?

6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide has a molecular weight of 475.93 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide is sourced from PubChem (CID 118797786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).