[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone

C18H28N2O3S — CID 70743617

IUPAC[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
SMILESCCc1c(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)csc1C
InChIInChI=1S/C18H28N2O3S/c1-3-13-12(2)24-11-14(13)17(22)20-7-4-18(5-8-20)15(21)10-16(18)23-9-6-19/h11,15-16,21H,3-10,19H2,1-2H3/t15-,16+/m1/s1
InChIKeyVRLKSYMJLHVXOP-CVEARBPZSA-N
MW352.50 g/mol
LogP1.95
Rot. Bonds5

About [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone

[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone (PubChem CID 70743617) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
PubChem CID70743617
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone
SMILESCCc1c(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)csc1C
InChIInChI=1S/C18H28N2O3S/c1-3-13-12(2)24-11-14(13)17(22)20-7-4-18(5-8-20)15(21)10-16(18)23-9-6-19/h11,15-16,21H,3-10,19H2,1-2H3/t15-,16+/m1/s1
InChIKeyVRLKSYMJLHVXOP-CVEARBPZSA-N
XLogP1.95
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone?
The IUPAC name of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone (CID 70743617) is [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone.
What is the SMILES notation for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone?
The canonical SMILES for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone is CCc1c(C(=O)N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN)csc1C.
What is the InChIKey of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone?
The InChIKey is VRLKSYMJLHVXOP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-13-12(2)24-11-14(13)17(22)20-7-4-18(5-8-20)15(21)10-16(18)23-9-6-19/h11,15-16,21H,3-10,19H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone?
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone has a molecular weight of 352.50 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 70743617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).