6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile

C18H18N4O3 — CID 44595586

IUPAC6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Nc2c(NC3CCCC34CCCO4)c(=O)c2=O)nc1
InChIInChI=1S/C18H18N4O3/c19-9-11-4-5-13(20-10-11)22-15-14(16(23)17(15)24)21-12-3-1-6-18(12)7-2-8-25-18/h4-5,10,12,21H,1-3,6-8H2,(H,20,22)
InChIKeyBHVBNODXUUZCBE-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.81
Rot. Bonds4

About 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile

6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile (PubChem CID 44595586) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile
PubChem CID44595586
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Nc2c(NC3CCCC34CCCO4)c(=O)c2=O)nc1
InChIInChI=1S/C18H18N4O3/c19-9-11-4-5-13(20-10-11)22-15-14(16(23)17(15)24)21-12-3-1-6-18(12)7-2-8-25-18/h4-5,10,12,21H,1-3,6-8H2,(H,20,22)
InChIKeyBHVBNODXUUZCBE-UHFFFAOYSA-N
XLogP1.81
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile (CID 44595586) is 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile is N#Cc1ccc(Nc2c(NC3CCCC34CCCO4)c(=O)c2=O)nc1.
What is the InChIKey of 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile?
The InChIKey is BHVBNODXUUZCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c19-9-11-4-5-13(20-10-11)22-15-14(16(23)17(15)24)21-12-3-1-6-18(12)7-2-8-25-18/h4-5,10,12,21H,1-3,6-8H2,(H,20,22).
What are the key properties of 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile?
6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1-oxaspiro[4.4]nonan-9-ylamino)-3,4-dioxocyclobuten-1-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 44595586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).