3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C23H31N3O4 — CID 149164260

IUPAC3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=C(CCCCCNc1c(Nc2ccncc2)c(=O)c1=O)COC1CCCCCC1
InChIInChI=1S/C23H31N3O4/c27-18(16-30-19-9-5-1-2-6-10-19)8-4-3-7-13-25-20-21(23(29)22(20)28)26-17-11-14-24-15-12-17/h11-12,14-15,19,25H,1-10,13,16H2,(H,24,26)
InChIKeyWXUMDQAAUUGMLL-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.70
Rot. Bonds12

About 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 149164260) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID149164260
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=C(CCCCCNc1c(Nc2ccncc2)c(=O)c1=O)COC1CCCCCC1
InChIInChI=1S/C23H31N3O4/c27-18(16-30-19-9-5-1-2-6-10-19)8-4-3-7-13-25-20-21(23(29)22(20)28)26-17-11-14-24-15-12-17/h11-12,14-15,19,25H,1-10,13,16H2,(H,24,26)
InChIKeyWXUMDQAAUUGMLL-UHFFFAOYSA-N
XLogP3.70
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
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 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 149164260) is 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=C(CCCCCNc1c(Nc2ccncc2)c(=O)c1=O)COC1CCCCCC1.
What is the InChIKey of 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WXUMDQAAUUGMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c27-18(16-30-19-9-5-1-2-6-10-19)8-4-3-7-13-25-20-21(23(29)22(20)28)26-17-11-14-24-15-12-17/h11-12,14-15,19,25H,1-10,13,16H2,(H,24,26).
What are the key properties of 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 413.52 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 149164260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).