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[3.5]nonane-7-carboxylate

C31H41ClN6O5 — CID 118881475

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[3.5]nonane-7-carboxylate
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC(C)C)CC4)C3)n2)c1
InChIInChI=1S/C31H41ClN6O5/c1-18(2)42-30(40)37-11-9-31(10-12-37)16-38(17-31)29-19(3)27(26-20(4)36-43-21(26)5)34-28(35-29)24-13-23(7-8-25(24)32)41-15-22(39)14-33-6/h7-8,13,18,22,33,39H,9-12,14-17H2,1-6H3/t22-/m1/s1
InChIKeyRABVFBULWDIKDY-JOCHJYFZSA-N
MW613.16 g/mol
LogP4.78
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[3.5]nonane-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[3.5]nonane-7-carboxylate (PubChem CID 118881475) has the molecular formula C31H41ClN6O5 and a molecular weight of 613.16 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[3.5]nonane-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[3.5]nonane-7-carboxylate
PubChem CID118881475
Molecular FormulaC31H41ClN6O5
Molecular Weight613.16 g/mol
Exact Mass612.28
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[3.5]nonane-7-carboxylate
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC(C)C)CC4)C3)n2)c1
InChIInChI=1S/C31H41ClN6O5/c1-18(2)42-30(40)37-11-9-31(10-12-37)16-38(17-31)29-19(3)27(26-20(4)36-43-21(26)5)34-28(35-29)24-13-23(7-8-25(24)32)41-15-22(39)14-33-6/h7-8,13,18,22,33,39H,9-12,14-17H2,1-6H3/t22-/m1/s1
InChIKeyRABVFBULWDIKDY-JOCHJYFZSA-N
XLogP4.78
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.16
LogP ≤ 54.78
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[3.5]nonane-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[3.5]nonane-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[3.5]nonane-7-carboxylate (CID 118881475) 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[3.5]nonane-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[3.5]nonane-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[3.5]nonane-7-carboxylate is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC(C)C)CC4)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[3.5]nonane-7-carboxylate?
The InChIKey is RABVFBULWDIKDY-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H41ClN6O5/c1-18(2)42-30(40)37-11-9-31(10-12-37)16-38(17-31)29-19(3)27(26-20(4)36-43-21(26)5)34-28(35-29)24-13-23(7-8-25(24)32)41-15-22(39)14-33-6/h7-8,13,18,22,33,39H,9-12,14-17H2,1-6H3/t22-/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[3.5]nonane-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[3.5]nonane-7-carboxylate has a molecular weight of 613.16 g/mol, XLogP of 4.78, 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[3.5]nonane-7-carboxylate is sourced from PubChem (CID 118881475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).