methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C28H35ClN6O5 — CID 118881416

IUPACmethyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CN(C(=O)OC)C4)C3)n2)c1
InChIInChI=1S/C28H35ClN6O5/c1-16-24(23-17(2)33-40-18(23)3)31-25(21-10-20(6-7-22(21)29)39-12-19(36)11-30-4)32-26(16)34-9-8-28(13-34)14-35(15-28)27(37)38-5/h6-7,10,19,30,36H,8-9,11-15H2,1-5H3/t19-/m1/s1
InChIKeyRANVWRQXHCFVAF-LJQANCHMSA-N
MW571.08 g/mol
LogP3.61
Rot. Bonds8

About methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 118881416) has the molecular formula C28H35ClN6O5 and a molecular weight of 571.08 g/mol. Its IUPAC name is methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID118881416
Molecular FormulaC28H35ClN6O5
Molecular Weight571.08 g/mol
Exact Mass570.24
IUPAC Namemethyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CN(C(=O)OC)C4)C3)n2)c1
InChIInChI=1S/C28H35ClN6O5/c1-16-24(23-17(2)33-40-18(23)3)31-25(21-10-20(6-7-22(21)29)39-12-19(36)11-30-4)32-26(16)34-9-8-28(13-34)14-35(15-28)27(37)38-5/h6-7,10,19,30,36H,8-9,11-15H2,1-5H3/t19-/m1/s1
InChIKeyRANVWRQXHCFVAF-LJQANCHMSA-N
XLogP3.61
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.08
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 118881416) is methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CN(C(=O)OC)C4)C3)n2)c1.
What is the InChIKey of methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is RANVWRQXHCFVAF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H35ClN6O5/c1-16-24(23-17(2)33-40-18(23)3)31-25(21-10-20(6-7-22(21)29)39-12-19(36)11-30-4)32-26(16)34-9-8-28(13-34)14-35(15-28)27(37)38-5/h6-7,10,19,30,36H,8-9,11-15H2,1-5H3/t19-/m1/s1.
What are the key properties of methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 571.08 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 118881416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).