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

C24H34N4O5 — CID 44555719

IUPAC5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate
SMILESCC(C)N(OC1CCCCC1)C(=O)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C24H34N4O5/c1-17(2)28(33-19-9-5-3-6-10-19)24(31)32-16-8-4-7-13-26-20-21(23(30)22(20)29)27-18-11-14-25-15-12-18/h11-12,14-15,17,19,26H,3-10,13,16H2,1-2H3,(H,25,27)
InChIKeyXLTGHLDFFWJTOB-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.11
Rot. Bonds12

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

5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate (PubChem CID 44555719) has the molecular formula C24H34N4O5 and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate
PubChem CID44555719
Molecular FormulaC24H34N4O5
Molecular Weight458.56 g/mol
Exact Mass458.25
IUPAC Name5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate
SMILESCC(C)N(OC1CCCCC1)C(=O)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C24H34N4O5/c1-17(2)28(33-19-9-5-3-6-10-19)24(31)32-16-8-4-7-13-26-20-21(23(30)22(20)29)27-18-11-14-25-15-12-18/h11-12,14-15,17,19,26H,3-10,13,16H2,1-2H3,(H,25,27)
InChIKeyXLTGHLDFFWJTOB-UHFFFAOYSA-N
XLogP4.11
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
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'}

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Related Compounds

Ethyl 4-[(3,4-dioxo-2-{[(pyridin-2-YL)methyl]amino}cyclobut-1-EN-1-YL)amino]piperidine-1-carboxylate
CID 46260350
Ethyl 4-[(3,4-dioxo-2-{[(pyridin-3-YL)methyl]amino}cyclobut-1-EN-1-YL)amino]piperidine-1-carboxylate
CID 46260351
N-cyclohexyl-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)heptanamide
CID 44537954
1-Cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea
CID 44555597
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-(2-morpholin-4-ylethoxy)carbamate
CID 44555720
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-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

Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate?
The IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate (CID 44555719) is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate.
What is the SMILES notation for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate?
The canonical SMILES for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate is CC(C)N(OC1CCCCC1)C(=O)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-cyclohexyloxy-N-propan-2-ylcarbamate?
The InChIKey is XLTGHLDFFWJTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5/c1-17(2)28(33-19-9-5-3-6-10-19)24(31)32-16-8-4-7-13-26-20-21(23(30)22(20)29)27-18-11-14-25-15-12-18/h11-12,14-15,17,19,26H,3-10,13,16H2,1-2H3,(H,25,27).
What are the key properties of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate?
5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyloxy-N-propan-2-ylcarbamate has a molecular weight of 458.56 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 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-cyclohexyloxy-N-propan-2-ylcarbamate is sourced from PubChem (CID 44555719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).