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

C29H28N6O5 — CID 11951295

IUPACN-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide
SMILESCOCCNCc1cccc(C(=O)Nc2n[nH]c3ccc(Nc4c(NCc5cccc(O)c5)c(=O)c4=O)cc23)c1
InChIInChI=1S/C29H28N6O5/c1-40-11-10-30-15-17-4-2-6-19(12-17)29(39)33-28-22-14-20(8-9-23(22)34-35-28)32-25-24(26(37)27(25)38)31-16-18-5-3-7-21(36)13-18/h2-9,12-14,30-32,36H,10-11,15-16H2,1H3,(H2,33,34,35,39)
InChIKeyRLSWXLUAJFPMGB-UHFFFAOYSA-N
MW540.58 g/mol
LogP3.21
Rot. Bonds12

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

N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide (PubChem CID 11951295) has the molecular formula C29H28N6O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide
PubChem CID11951295
Molecular FormulaC29H28N6O5
Molecular Weight540.58 g/mol
Exact Mass540.21
IUPAC NameN-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide
SMILESCOCCNCc1cccc(C(=O)Nc2n[nH]c3ccc(Nc4c(NCc5cccc(O)c5)c(=O)c4=O)cc23)c1
InChIInChI=1S/C29H28N6O5/c1-40-11-10-30-15-17-4-2-6-19(12-17)29(39)33-28-22-14-20(8-9-23(22)34-35-28)32-25-24(26(37)27(25)38)31-16-18-5-3-7-21(36)13-18/h2-9,12-14,30-32,36H,10-11,15-16H2,1H3,(H2,33,34,35,39)
InChIKeyRLSWXLUAJFPMGB-UHFFFAOYSA-N
XLogP3.21
TPSA157.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 53.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[(2-methoxyethylamino)methyl]benzamide?
The IUPAC name of N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide (CID 11951295) is N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide.
What is the SMILES notation for N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide?
The canonical SMILES for N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide is COCCNCc1cccc(C(=O)Nc2n[nH]c3ccc(Nc4c(NCc5cccc(O)c5)c(=O)c4=O)cc23)c1.
What is the InChIKey of N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide?
The InChIKey is RLSWXLUAJFPMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O5/c1-40-11-10-30-15-17-4-2-6-19(12-17)29(39)33-28-22-14-20(8-9-23(22)34-35-28)32-25-24(26(37)27(25)38)31-16-18-5-3-7-21(36)13-18/h2-9,12-14,30-32,36H,10-11,15-16H2,1H3,(H2,33,34,35,39).
What are the key properties of N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide?
N-[5-[[2-[(3-hydroxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide has a molecular weight of 540.58 g/mol, XLogP of 3.21, 12 rotatable bonds, 6 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-[(2-methoxyethylamino)methyl]benzamide is sourced from PubChem (CID 11951295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).