ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone

C20H33N3O2 — CID 176986597

IUPACethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCC.CC(=O)N1CCc2c(c(C)nn2C2CCC3(CC2)CC(O)C3)C1
InChIInChI=1S/C18H27N3O2.C2H6/c1-12-16-11-20(13(2)22)8-5-17(16)21(19-12)14-3-6-18(7-4-14)9-15(23)10-18;1-2/h14-15,23H,3-11H2,1-2H3;1-2H3
InChIKeyHDOMEAGVMRMEFY-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.38
Rot. Bonds1

About ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone

ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 176986597) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID176986597
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nameethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCC.CC(=O)N1CCc2c(c(C)nn2C2CCC3(CC2)CC(O)C3)C1
InChIInChI=1S/C18H27N3O2.C2H6/c1-12-16-11-20(13(2)22)8-5-17(16)21(19-12)14-3-6-18(7-4-14)9-15(23)10-18;1-2/h14-15,23H,3-11H2,1-2H3;1-2H3
InChIKeyHDOMEAGVMRMEFY-UHFFFAOYSA-N
XLogP3.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone (CID 176986597) is ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone is CC.CC(=O)N1CCc2c(c(C)nn2C2CCC3(CC2)CC(O)C3)C1.
What is the InChIKey of ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is HDOMEAGVMRMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C2H6/c1-12-16-11-20(13(2)22)8-5-17(16)21(19-12)14-3-6-18(7-4-14)9-15(23)10-18;1-2/h14-15,23H,3-11H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone?
ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 347.50 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(2-hydroxyspiro[3.5]nonan-7-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 176986597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).