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Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate

C27H30N4O4 — CID 118421742

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4)noc2C2CC2)C3)n1
InChIInChI=1S/C27H30N4O4/c1-16-12-23(26(32)33-2)29-27(28-16)31-19-10-11-20(31)14-21(13-19)34-15-22-24(17-6-4-3-5-7-17)30-35-25(22)18-8-9-18/h3-7,12,18-21H,8-11,13-15H2,1-2H3/t19-,20?,21?/m0/s1
InChIKeyFKIKMFHIACEVGJ-MWXLCCTBSA-N
MW474.56 g/mol
LogP4.82
Rot. Bonds7

About Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate

Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 118421742) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound NameMethyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
PubChem CID118421742
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Namemethyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4)noc2C2CC2)C3)n1
InChIInChI=1S/C27H30N4O4/c1-16-12-23(26(32)33-2)29-27(28-16)31-19-10-11-20(31)14-21(13-19)34-15-22-24(17-6-4-3-5-7-17)30-35-25(22)18-8-9-18/h3-7,12,18-21H,8-11,13-15H2,1-2H3/t19-,20?,21?/m0/s1
InChIKeyFKIKMFHIACEVGJ-MWXLCCTBSA-N
XLogP4.82
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate (CID 118421742) is methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4)noc2C2CC2)C3)n1.
What is the InChIKey of Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is FKIKMFHIACEVGJ-MWXLCCTBSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-16-12-23(26(32)33-2)29-27(28-16)31-19-10-11-20(31)14-21(13-19)34-15-22-24(17-6-4-3-5-7-17)30-35-25(22)18-8-9-18/h3-7,12,18-21H,8-11,13-15H2,1-2H3/t19-,20?,21?/m0/s1.
What are the key properties of Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate?
Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[(5S)-3-[(5-cyclopropyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 118421742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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