methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C19H29N3O5S — CID 167766636

IUPACmethyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CNS(=O)(=O)CC2CCC3(CCCC3)O2)nn2c1CCCC2
InChIInChI=1S/C19H29N3O5S/c1-26-18(23)17-15(21-22-11-5-2-6-16(17)22)12-20-28(24,25)13-14-7-10-19(27-14)8-3-4-9-19/h14,20H,2-13H2,1H3
InChIKeyMNJQQLAQCLTNDG-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.92
Rot. Bonds6

About methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167766636) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID167766636
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Namemethyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CNS(=O)(=O)CC2CCC3(CCCC3)O2)nn2c1CCCC2
InChIInChI=1S/C19H29N3O5S/c1-26-18(23)17-15(21-22-11-5-2-6-16(17)22)12-20-28(24,25)13-14-7-10-19(27-14)8-3-4-9-19/h14,20H,2-13H2,1H3
InChIKeyMNJQQLAQCLTNDG-UHFFFAOYSA-N
XLogP1.92
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167766636) is methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(CNS(=O)(=O)CC2CCC3(CCCC3)O2)nn2c1CCCC2.
What is the InChIKey of methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is MNJQQLAQCLTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-26-18(23)17-15(21-22-11-5-2-6-16(17)22)12-20-28(24,25)13-14-7-10-19(27-14)8-3-4-9-19/h14,20H,2-13H2,1H3.
What are the key properties of methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-oxaspiro[4.4]nonan-2-ylmethylsulfonylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167766636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).