(7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane

C15H23N3OS — CID 124814986

IUPAC(7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane
SMILESCn1cc(CN2CC3(C[C@@H](OCC4CC4)CS3)C2)cn1
InChIInChI=1S/C15H23N3OS/c1-17-6-13(5-16-17)7-18-10-15(11-18)4-14(9-20-15)19-8-12-2-3-12/h5-6,12,14H,2-4,7-11H2,1H3/t14-/m1/s1
InChIKeyDBPVRUMSNTZMNF-CQSZACIVSA-N
MW293.44 g/mol
LogP1.91
Rot. Bonds5

About (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane

(7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane (PubChem CID 124814986) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane
PubChem CID124814986
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name(7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane
SMILESCn1cc(CN2CC3(C[C@@H](OCC4CC4)CS3)C2)cn1
InChIInChI=1S/C15H23N3OS/c1-17-6-13(5-16-17)7-18-10-15(11-18)4-14(9-20-15)19-8-12-2-3-12/h5-6,12,14H,2-4,7-11H2,1H3/t14-/m1/s1
InChIKeyDBPVRUMSNTZMNF-CQSZACIVSA-N
XLogP1.91
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane (CID 124814986) is (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane is Cn1cc(CN2CC3(C[C@@H](OCC4CC4)CS3)C2)cn1.
What is the InChIKey of (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane?
The InChIKey is DBPVRUMSNTZMNF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-17-6-13(5-16-17)7-18-10-15(11-18)4-14(9-20-15)19-8-12-2-3-12/h5-6,12,14H,2-4,7-11H2,1H3/t14-/m1/s1.
What are the key properties of (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane?
(7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane has a molecular weight of 293.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 124814986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).