methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate

C29H37ClN6O5 — CID 118881392

IUPACmethyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate
SMILESCNC[C@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CC3)CN(C(=O)OC)C4)n2)c1
InChIInChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)35-10-8-29(9-11-35)15-36(16-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m0/s1
InChIKeyFCCOVXPEZAFUBA-FQEVSTJZSA-N
MW585.11 g/mol
LogP4.00
Rot. Bonds8

About methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate

methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate (PubChem CID 118881392) has the molecular formula C29H37ClN6O5 and a molecular weight of 585.11 g/mol. Its IUPAC name is methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate
PubChem CID118881392
Molecular FormulaC29H37ClN6O5
Molecular Weight585.11 g/mol
Exact Mass584.25
IUPAC Namemethyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate
SMILESCNC[C@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CC3)CN(C(=O)OC)C4)n2)c1
InChIInChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)35-10-8-29(9-11-35)15-36(16-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m0/s1
InChIKeyFCCOVXPEZAFUBA-FQEVSTJZSA-N
XLogP4.00
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.11
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate?
The IUPAC name of methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate (CID 118881392) is methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate.
What is the SMILES notation for methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate?
The canonical SMILES for methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate is CNC[C@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCC4(CC3)CN(C(=O)OC)C4)n2)c1.
What is the InChIKey of methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate?
The InChIKey is FCCOVXPEZAFUBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)35-10-8-29(9-11-35)15-36(16-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m0/s1.
What are the key properties of methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate?
methyl 7-[2-[2-chloro-5-[(2S)-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-2-carboxylate has a molecular weight of 585.11 g/mol, XLogP of 4.00, 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-[(2S)-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-2-carboxylate is sourced from PubChem (CID 118881392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).