2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

C20H22N2O4 — CID 118741058

IUPAC2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(CN2CCC3(CC(=O)N(c4ccc5c(c4)OCO5)C3)C2)o1
InChIInChI=1S/C20H22N2O4/c1-14-2-4-16(26-14)10-21-7-6-20(11-21)9-19(23)22(12-20)15-3-5-17-18(8-15)25-13-24-17/h2-5,8H,6-7,9-13H2,1H3
InChIKeyZYRKBZKRAFKYJZ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.95
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 118741058) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID118741058
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(CN2CCC3(CC(=O)N(c4ccc5c(c4)OCO5)C3)C2)o1
InChIInChI=1S/C20H22N2O4/c1-14-2-4-16(26-14)10-21-7-6-20(11-21)9-19(23)22(12-20)15-3-5-17-18(8-15)25-13-24-17/h2-5,8H,6-7,9-13H2,1H3
InChIKeyZYRKBZKRAFKYJZ-UHFFFAOYSA-N
XLogP2.95
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (CID 118741058) is 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is Cc1ccc(CN2CCC3(CC(=O)N(c4ccc5c(c4)OCO5)C3)C2)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is ZYRKBZKRAFKYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-2-4-16(26-14)10-21-7-6-20(11-21)9-19(23)22(12-20)15-3-5-17-18(8-15)25-13-24-17/h2-5,8H,6-7,9-13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 354.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 118741058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).