5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate

C21H28N4O5 — CID 44555722

IUPAC5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate
SMILESO=C(NOC1CCCCC1)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C21H28N4O5/c26-19-17(18(20(19)27)24-15-9-12-22-13-10-15)23-11-5-2-6-14-29-21(28)25-30-16-7-3-1-4-8-16/h9-10,12-13,16,23H,1-8,11,14H2,(H,22,24)(H,25,28)
InChIKeyQRUSRPURJOGCOK-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.99
Rot. Bonds11

About 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate

5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate (PubChem CID 44555722) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate.

Molecular Properties

Compound Name5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate
PubChem CID44555722
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate
SMILESO=C(NOC1CCCCC1)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C21H28N4O5/c26-19-17(18(20(19)27)24-15-9-12-22-13-10-15)23-11-5-2-6-14-29-21(28)25-30-16-7-3-1-4-8-16/h9-10,12-13,16,23H,1-8,11,14H2,(H,22,24)(H,25,28)
InChIKeyQRUSRPURJOGCOK-UHFFFAOYSA-N
XLogP2.99
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl N-pyridin-4-ylcarbamate
CID 5215999
3-(Oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205594
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-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate
CID 44555718
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-(2-morpholin-4-ylethoxy)carbamate
CID 44555720
5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate
CID 44555721
N-cycloheptyloxy-8-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]octanamide
CID 44555839
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
3-(7-Morpholin-4-ylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 49847082

Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate?
The IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate (CID 44555722) is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate.
What is the SMILES notation for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate?
The canonical SMILES for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate is O=C(NOC1CCCCC1)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate?
The InChIKey is QRUSRPURJOGCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c26-19-17(18(20(19)27)24-15-9-12-22-13-10-15)23-11-5-2-6-14-29-21(28)25-30-16-7-3-1-4-8-16/h9-10,12-13,16,23H,1-8,11,14H2,(H,22,24)(H,25,28).
What are the key properties of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate?
5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate has a molecular weight of 416.48 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxycarbamate is sourced from PubChem (CID 44555722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).