N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide

C31H30N6O5 — CID 11952194

About N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide

N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide (PubChem CID 11952194) has the molecular formula C31H30N6O5 and a molecular weight of 566.62 g/mol. Its IUPAC name is N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 11952194
• Molecular Formula: C31H30N6O5
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.23
• IUPAC Name: N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide
• SMILES: C[C@@H](Nc1c(Nc2ccc3[nH]nc(NC(=O)c4cccc(CN5CCOCC5)c4)c3c2)c(=O)c1=O)c1cccc(O)c1
• InChI: InChI=1S/C31H30N6O5/c1-18(20-5-3-7-23(38)15-20)32-26-27(29(40)28(26)39)33-22-8-9-25-24(16-22)30(36-35-25)34-31(41)21-6-2-4-19(14-21)17-37-10-12-42-13-11-37/h2-9,14-16,18,32-33,38H,10-13,17H2,1H3,(H2,34,35,36,41)/t18-/m1/s1
• InChIKey: MJGZWDSFOVIKOX-GOSISDBHSA-N
• XLogP: 3.87
• TPSA: 148.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide (CID 11952194) is N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide.

What is the SMILES notation for N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide?

The canonical SMILES for N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide is C[C@@H](Nc1c(Nc2ccc3[nH]nc(NC(=O)c4cccc(CN5CCOCC5)c4)c3c2)c(=O)c1=O)c1cccc(O)c1.

What is the InChIKey of N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide?

The InChIKey is MJGZWDSFOVIKOX-GOSISDBHSA-N. The full InChI is InChI=1S/C31H30N6O5/c1-18(20-5-3-7-23(38)15-20)32-26-27(29(40)28(26)39)33-22-8-9-25-24(16-22)30(36-35-25)34-31(41)21-6-2-4-19(14-21)17-37-10-12-42-13-11-37/h2-9,14-16,18,32-33,38H,10-13,17H2,1H3,(H2,34,35,36,41)/t18-/m1/s1.

What are the key properties of N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide?

N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide has a molecular weight of 566.62 g/mol, XLogP of 3.87, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 11952194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).