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

C24H34N4O4 — CID 44555839

IUPACN-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide
SMILESO=C(CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1
InChIInChI=1S/C24H34N4O4/c29-20(28-32-19-10-6-3-4-7-11-19)12-8-2-1-5-9-15-26-21-22(24(31)23(21)30)27-18-13-16-25-17-14-18/h13-14,16-17,19,26H,1-12,15H2,(H,25,27)(H,28,29)
InChIKeyMGQMLQNECPJUBN-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.94
Rot. Bonds13

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

N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide (PubChem CID 44555839) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide.

Molecular Properties

Compound NameN-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide
PubChem CID44555839
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC NameN-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide
SMILESO=C(CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1
InChIInChI=1S/C24H34N4O4/c29-20(28-32-19-10-6-3-4-7-11-19)12-8-2-1-5-9-15-26-21-22(24(31)23(21)30)27-18-13-16-25-17-14-18/h13-14,16-17,19,26H,1-12,15H2,(H,25,27)(H,28,29)
InChIKeyMGQMLQNECPJUBN-UHFFFAOYSA-N
XLogP3.94
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cycloheptyloxyheptanamide
CID 44137757
N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide
CID 44537954
1-Cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea
CID 44555600
1-Cyclohexyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea
CID 44555655
5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate
CID 44555719
5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate
CID 44555721
5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate
CID 44555722
N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide
CID 44555840
N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide
CID 44555841
N-cyclohexyl-7-[[2-[methyl(pyridin-4-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide
CID 88876292
3-[5-(Cyclohexylmethoxyamino)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 89003817
3-[7-(Oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 89004018

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide?
The IUPAC name of N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide (CID 44555839) is N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide.
What is the SMILES notation for N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide?
The canonical SMILES for N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide is O=C(CCCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1.
What is the InChIKey of N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide?
The InChIKey is MGQMLQNECPJUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c29-20(28-32-19-10-6-3-4-7-11-19)12-8-2-1-5-9-15-26-21-22(24(31)23(21)30)27-18-13-16-25-17-14-18/h13-14,16-17,19,26H,1-12,15H2,(H,25,27)(H,28,29).
What are the key properties of N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide?
N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide has a molecular weight of 442.56 g/mol, XLogP of 3.94, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide is sourced from PubChem (CID 44555839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).