8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide

C24H26N6O3 — CID 142465044

IUPAC8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide
SMILESO=C(CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)Nc1cccc2cn[nH]c12
InChIInChI=1S/C24H26N6O3/c31-19(29-18-8-6-7-16-15-27-30-20(16)18)9-4-2-1-3-5-12-26-21-22(24(33)23(21)32)28-17-10-13-25-14-11-17/h6-8,10-11,13-15,26H,1-5,9,12H2,(H,25,28)(H,27,30)(H,29,31)
InChIKeyGWQKKPDARFAATP-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.69
Rot. Bonds12

About 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide

8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide (PubChem CID 142465044) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide.

Molecular Properties

Compound Name8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide
PubChem CID142465044
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide
SMILESO=C(CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)Nc1cccc2cn[nH]c12
InChIInChI=1S/C24H26N6O3/c31-19(29-18-8-6-7-16-15-27-30-20(16)18)9-4-2-1-3-5-12-26-21-22(24(33)23(21)32)28-17-10-13-25-14-11-17/h6-8,10-11,13-15,26H,1-5,9,12H2,(H,25,28)(H,27,30)(H,29,31)
InChIKeyGWQKKPDARFAATP-UHFFFAOYSA-N
XLogP3.69
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide?
The IUPAC name of 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide (CID 142465044) is 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide.
What is the SMILES notation for 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide?
The canonical SMILES for 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide is O=C(CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)Nc1cccc2cn[nH]c12.
What is the InChIKey of 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide?
The InChIKey is GWQKKPDARFAATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-19(29-18-8-6-7-16-15-27-30-20(16)18)9-4-2-1-3-5-12-26-21-22(24(33)23(21)32)28-17-10-13-25-14-11-17/h6-8,10-11,13-15,26H,1-5,9,12H2,(H,25,28)(H,27,30)(H,29,31).
What are the key properties of 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide?
8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide has a molecular weight of 446.51 g/mol, XLogP of 3.69, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(1H-indazol-7-yl)octanamide is sourced from PubChem (CID 142465044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).