ethyl 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

C29H37ClN6O5 — CID 118881481

IUPACethyl 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
SMILESCCOC(=O)N1CCC2(C1)CN(c1nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c1C)C2
InChIInChI=1S/C29H37ClN6O5/c1-6-39-28(38)35-10-9-29(14-35)15-36(16-29)27-17(2)25(24-18(3)34-41-19(24)4)32-26(33-27)22-11-21(7-8-23(22)30)40-13-20(37)12-31-5/h7-8,11,20,31,37H,6,9-10,12-16H2,1-5H3/t20-/m1/s1
InChIKeyIDIIASDQZAKQKP-HXUWFJFHSA-N
MW585.11 g/mol
LogP4.00
Rot. Bonds9

About ethyl 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

ethyl 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 118881481) has the molecular formula C29H37ClN6O5 and a molecular weight of 585.11 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID118881481
Molecular FormulaC29H37ClN6O5
Molecular Weight585.11 g/mol
Exact Mass584.25
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCC2(C1)CN(c1nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c1C)C2
InChIInChI=1S/C29H37ClN6O5/c1-6-39-28(38)35-10-9-29(14-35)15-36(16-29)27-17(2)25(24-18(3)34-41-19(24)4)32-26(33-27)22-11-21(7-8-23(22)30)40-13-20(37)12-31-5/h7-8,11,20,31,37H,6,9-10,12-16H2,1-5H3/t20-/m1/s1
InChIKeyIDIIASDQZAKQKP-HXUWFJFHSA-N
XLogP4.00
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
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 ethyl 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 ethyl 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 ethyl 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 118881481) is ethyl 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 ethyl 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 ethyl 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 CCOC(=O)N1CCC2(C1)CN(c1nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c1C)C2.
What is the InChIKey of ethyl 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 IDIIASDQZAKQKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37ClN6O5/c1-6-39-28(38)35-10-9-29(14-35)15-36(16-29)27-17(2)25(24-18(3)34-41-19(24)4)32-26(33-27)22-11-21(7-8-23(22)30)40-13-20(37)12-31-5/h7-8,11,20,31,37H,6,9-10,12-16H2,1-5H3/t20-/m1/s1.
What are the key properties of ethyl 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?
ethyl 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 585.11 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 118881481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).