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

C30H28N6O5 — CID 11951122

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

N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide (PubChem CID 11951122) has the molecular formula C30H28N6O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 11951122
• Molecular Formula: C30H28N6O5
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide
• SMILES: O=C(Nc1n[nH]c2ccc(Nc3c(NCc4cccc(O)c4)c(=O)c3=O)cc12)c1cccc(CN2CCOCC2)c1
• InChI: InChI=1S/C30H28N6O5/c37-22-6-2-3-18(14-22)16-31-25-26(28(39)27(25)38)32-21-7-8-24-23(15-21)29(35-34-24)33-30(40)20-5-1-4-19(13-20)17-36-9-11-41-12-10-36/h1-8,13-15,31-32,37H,9-12,16-17H2,(H2,33,34,35,40)
• InChIKey: JVKHUZPFXPPBPY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 148.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	3.30
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-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide (CID 11951122) is N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide.

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

The canonical SMILES for N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide is O=C(Nc1n[nH]c2ccc(Nc3c(NCc4cccc(O)c4)c(=O)c3=O)cc12)c1cccc(CN2CCOCC2)c1.

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

The InChIKey is JVKHUZPFXPPBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5/c37-22-6-2-3-18(14-22)16-31-25-26(28(39)27(25)38)32-21-7-8-24-23(15-21)29(35-34-24)33-30(40)20-5-1-4-19(13-20)17-36-9-11-41-12-10-36/h1-8,13-15,31-32,37H,9-12,16-17H2,(H2,33,34,35,40).

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

N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide has a molecular weight of 552.59 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 11951122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).