N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

C19H30N4O5S — CID 137338440

IUPACN-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCOc1cc(N2CCC3(CC2)C[C@](C)(NC(=O)CSC)[C@@H](O)CO3)nc(OC)n1
InChIInChI=1S/C19H30N4O5S/c1-18(22-15(25)11-29-4)12-19(28-10-13(18)24)5-7-23(8-6-19)14-9-16(26-2)21-17(20-14)27-3/h9,13,24H,5-8,10-12H2,1-4H3,(H,22,25)/t13-,18-/m0/s1
InChIKeyILDSVRITHWTISB-UGSOOPFHSA-N
MW426.54 g/mol
LogP0.85
Rot. Bonds6

About N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide

N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (PubChem CID 137338440) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
PubChem CID137338440
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC NameN-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
SMILESCOc1cc(N2CCC3(CC2)C[C@](C)(NC(=O)CSC)[C@@H](O)CO3)nc(OC)n1
InChIInChI=1S/C19H30N4O5S/c1-18(22-15(25)11-29-4)12-19(28-10-13(18)24)5-7-23(8-6-19)14-9-16(26-2)21-17(20-14)27-3/h9,13,24H,5-8,10-12H2,1-4H3,(H,22,25)/t13-,18-/m0/s1
InChIKeyILDSVRITHWTISB-UGSOOPFHSA-N
XLogP0.85
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide (CID 137338440) is N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is COc1cc(N2CCC3(CC2)C[C@](C)(NC(=O)CSC)[C@@H](O)CO3)nc(OC)n1.
What is the InChIKey of N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
The InChIKey is ILDSVRITHWTISB-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-18(22-15(25)11-29-4)12-19(28-10-13(18)24)5-7-23(8-6-19)14-9-16(26-2)21-17(20-14)27-3/h9,13,24H,5-8,10-12H2,1-4H3,(H,22,25)/t13-,18-/m0/s1.
What are the key properties of N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide?
N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide has a molecular weight of 426.54 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-9-(2,6-dimethoxypyrimidin-4-yl)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 137338440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).