2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

C19H22N4O3 — CID 118745475

IUPAC2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCn1cc(CN2CCC3(CC(=O)N(c4ccc5c(c4)OCO5)C3)C2)cn1
InChIInChI=1S/C19H22N4O3/c1-21-9-14(8-20-21)10-22-5-4-19(11-22)7-18(24)23(12-19)15-2-3-16-17(6-15)26-13-25-16/h2-3,6,8-9H,4-5,7,10-13H2,1H3
InChIKeyDINCONBUJKTDOV-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.78
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 118745475) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID118745475
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCn1cc(CN2CCC3(CC(=O)N(c4ccc5c(c4)OCO5)C3)C2)cn1
InChIInChI=1S/C19H22N4O3/c1-21-9-14(8-20-21)10-22-5-4-19(11-22)7-18(24)23(12-19)15-2-3-16-17(6-15)26-13-25-16/h2-3,6,8-9H,4-5,7,10-13H2,1H3
InChIKeyDINCONBUJKTDOV-UHFFFAOYSA-N
XLogP1.78
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (CID 118745475) is 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is Cn1cc(CN2CCC3(CC(=O)N(c4ccc5c(c4)OCO5)C3)C2)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is DINCONBUJKTDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-21-9-14(8-20-21)10-22-5-4-19(11-22)7-18(24)23(12-19)15-2-3-16-17(6-15)26-13-25-16/h2-3,6,8-9H,4-5,7,10-13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 354.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 118745475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).