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

C30H30N6O5 — CID 11952373

IUPACN-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide
SMILESCOCCNCc1cccc(C(=O)Nc2n[nH]c3ccc(Nc4c(N[C@H](C)c5cccc(O)c5)c(=O)c4=O)cc23)c1
InChIInChI=1S/C30H30N6O5/c1-17(19-6-4-8-22(37)14-19)32-25-26(28(39)27(25)38)33-21-9-10-24-23(15-21)29(36-35-24)34-30(40)20-7-3-5-18(13-20)16-31-11-12-41-2/h3-10,13-15,17,31-33,37H,11-12,16H2,1-2H3,(H2,34,35,36,40)/t17-/m1/s1
InChIKeyQQTVDRQAJPPREX-QGZVFWFLSA-N
MW554.61 g/mol
LogP3.77
Rot. Bonds12

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

N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide (PubChem CID 11952373) has the molecular formula C30H30N6O5 and a molecular weight of 554.61 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-[(2-methoxyethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide
PubChem CID11952373
Molecular FormulaC30H30N6O5
Molecular Weight554.61 g/mol
Exact Mass554.23
IUPAC NameN-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide
SMILESCOCCNCc1cccc(C(=O)Nc2n[nH]c3ccc(Nc4c(N[C@H](C)c5cccc(O)c5)c(=O)c4=O)cc23)c1
InChIInChI=1S/C30H30N6O5/c1-17(19-6-4-8-22(37)14-19)32-25-26(28(39)27(25)38)33-21-9-10-24-23(15-21)29(36-35-24)34-30(40)20-7-3-5-18(13-20)16-31-11-12-41-2/h3-10,13-15,17,31-33,37H,11-12,16H2,1-2H3,(H2,34,35,36,40)/t17-/m1/s1
InChIKeyQQTVDRQAJPPREX-QGZVFWFLSA-N
XLogP3.77
TPSA157.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 53.77
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-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]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-[(2-methoxyethylamino)methyl]benzamide (CID 11952373) is N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]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-[(2-methoxyethylamino)methyl]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-[(2-methoxyethylamino)methyl]benzamide is COCCNCc1cccc(C(=O)Nc2n[nH]c3ccc(Nc4c(N[C@H](C)c5cccc(O)c5)c(=O)c4=O)cc23)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-[(2-methoxyethylamino)methyl]benzamide?
The InChIKey is QQTVDRQAJPPREX-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H30N6O5/c1-17(19-6-4-8-22(37)14-19)32-25-26(28(39)27(25)38)33-21-9-10-24-23(15-21)29(36-35-24)34-30(40)20-7-3-5-18(13-20)16-31-11-12-41-2/h3-10,13-15,17,31-33,37H,11-12,16H2,1-2H3,(H2,34,35,36,40)/t17-/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-[(2-methoxyethylamino)methyl]benzamide?
N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-3-[(2-methoxyethylamino)methyl]benzamide has a molecular weight of 554.61 g/mol, XLogP of 3.77, 12 rotatable bonds, 6 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-[(2-methoxyethylamino)methyl]benzamide is sourced from PubChem (CID 11952373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).