propan-2-yl 2-[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-7-carboxylate

C30H39ClN6O5 — CID 118881480

IUPACpropan-2-yl 2-[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-7-carboxylate
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC(C)C)C4)C3)n2)c1
InChIInChI=1S/C30H39ClN6O5/c1-17(2)41-29(39)36-10-9-30(14-36)15-37(16-30)28-18(3)26(25-19(4)35-42-20(25)5)33-27(34-28)23-11-22(7-8-24(23)31)40-13-21(38)12-32-6/h7-8,11,17,21,32,38H,9-10,12-16H2,1-6H3/t21-/m1/s1
InChIKeyCHECYKWTIBKJCE-OAQYLSRUSA-N
MW599.13 g/mol
LogP4.39
Rot. Bonds9

About propan-2-yl 2-[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-7-carboxylate

propan-2-yl 2-[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-7-carboxylate (PubChem CID 118881480) has the molecular formula C30H39ClN6O5 and a molecular weight of 599.13 g/mol. Its IUPAC name is propan-2-yl 2-[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-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[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-7-carboxylate
PubChem CID118881480
Molecular FormulaC30H39ClN6O5
Molecular Weight599.13 g/mol
Exact Mass598.27
IUPAC Namepropan-2-yl 2-[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-7-carboxylate
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC(C)C)C4)C3)n2)c1
InChIInChI=1S/C30H39ClN6O5/c1-17(2)41-29(39)36-10-9-30(14-36)15-37(16-30)28-18(3)26(25-19(4)35-42-20(25)5)33-27(34-28)23-11-22(7-8-24(23)31)40-13-21(38)12-32-6/h7-8,11,17,21,32,38H,9-10,12-16H2,1-6H3/t21-/m1/s1
InChIKeyCHECYKWTIBKJCE-OAQYLSRUSA-N
XLogP4.39
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.13
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 2-[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-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[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-7-carboxylate?
The IUPAC name of propan-2-yl 2-[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-7-carboxylate (CID 118881480) is propan-2-yl 2-[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-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-[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-7-carboxylate?
The canonical SMILES for propan-2-yl 2-[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-7-carboxylate is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC(C)C)C4)C3)n2)c1.
What is the InChIKey of propan-2-yl 2-[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-7-carboxylate?
The InChIKey is CHECYKWTIBKJCE-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39ClN6O5/c1-17(2)41-29(39)36-10-9-30(14-36)15-37(16-30)28-18(3)26(25-19(4)35-42-20(25)5)33-27(34-28)23-11-22(7-8-24(23)31)40-13-21(38)12-32-6/h7-8,11,17,21,32,38H,9-10,12-16H2,1-6H3/t21-/m1/s1.
What are the key properties of propan-2-yl 2-[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-7-carboxylate?
propan-2-yl 2-[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-7-carboxylate has a molecular weight of 599.13 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[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-7-carboxylate is sourced from PubChem (CID 118881480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).