methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C26H32N6O5 — CID 118881085

IUPACmethyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(=O)OC)n2)c1
InChIInChI=1S/C26H32N6O5/c1-15-24(16(2)37-30-15)22-10-23(31-12-19-9-18(31)13-32(19)26(34)35-4)29-25(28-22)17-6-5-7-21(8-17)36-14-20(33)11-27-3/h5-8,10,18-20,27,33H,9,11-14H2,1-4H3/t18-,19-,20?/m0/s1
InChIKeyXCSBQSQQAAXDEQ-NFBCFJMWSA-N
MW508.58 g/mol
LogP2.40
Rot. Bonds8

About methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 118881085) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID118881085
Molecular FormulaC26H32N6O5
Molecular Weight508.58 g/mol
Exact Mass508.24
IUPAC Namemethyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(=O)OC)n2)c1
InChIInChI=1S/C26H32N6O5/c1-15-24(16(2)37-30-15)22-10-23(31-12-19-9-18(31)13-32(19)26(34)35-4)29-25(28-22)17-6-5-7-21(8-17)36-14-20(33)11-27-3/h5-8,10,18-20,27,33H,9,11-14H2,1-4H3/t18-,19-,20?/m0/s1
InChIKeyXCSBQSQQAAXDEQ-NFBCFJMWSA-N
XLogP2.40
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 118881085) is methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@@H]4C[C@H]3CN4C(=O)OC)n2)c1.
What is the InChIKey of methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XCSBQSQQAAXDEQ-NFBCFJMWSA-N. The full InChI is InChI=1S/C26H32N6O5/c1-15-24(16(2)37-30-15)22-10-23(31-12-19-9-18(31)13-32(19)26(34)35-4)29-25(28-22)17-6-5-7-21(8-17)36-14-20(33)11-27-3/h5-8,10,18-20,27,33H,9,11-14H2,1-4H3/t18-,19-,20?/m0/s1.
What are the key properties of methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 118881085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).