(R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

C27H36N4O2 — CID 175389210

IUPAC(R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCOC(C)(C)n1cnc(-c2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)c1
InChIInChI=1S/C27H36N4O2/c1-19(2)20-8-10-22(11-9-20)27(32,26(5)16-30(6)17-26)23-12-21(13-28-14-23)24-15-31(18-29-24)25(3,4)33-7/h8-15,18-19,32H,16-17H2,1-7H3/t27-/m0/s1
InChIKeyXFWOALDJNUGUNY-MHZLTWQESA-N
MW448.61 g/mol
LogP4.60
Rot. Bonds7

About (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

(R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (PubChem CID 175389210) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
PubChem CID175389210
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCOC(C)(C)n1cnc(-c2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)c1
InChIInChI=1S/C27H36N4O2/c1-19(2)20-8-10-22(11-9-20)27(32,26(5)16-30(6)17-26)23-12-21(13-28-14-23)24-15-31(18-29-24)25(3,4)33-7/h8-15,18-19,32H,16-17H2,1-7H3/t27-/m0/s1
InChIKeyXFWOALDJNUGUNY-MHZLTWQESA-N
XLogP4.60
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 166525523
(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026196
1-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]cyclobutan-1-ol
CID 166525456
(R)-(1,3-dimethylazetidin-3-yl)-(5-ethynyl-3-pyridinyl)-(4-propan-2-ylphenyl)methanol
CID 157026271
2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol
CID 166525503
(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(4-methylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 166525260
(R)-[5-[5-[(R)-cyclohexyl(hydroxy)methyl]-1H-pyrazol-3-yl]-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
CID 166525428
1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone
CID 166525580
1-[4-[2-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 175382807
1-[[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 157025871
4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol
CID 175382685
1-[4-[5-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 157026330

Frequently Asked Questions

What is the IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (CID 175389210) is (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is COC(C)(C)n1cnc(-c2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)c1.
What is the InChIKey of (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The InChIKey is XFWOALDJNUGUNY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N4O2/c1-19(2)20-8-10-22(11-9-20)27(32,26(5)16-30(6)17-26)23-12-21(13-28-14-23)24-15-31(18-29-24)25(3,4)33-7/h8-15,18-19,32H,16-17H2,1-7H3/t27-/m0/s1.
What are the key properties of (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
(R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol has a molecular weight of 448.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 175389210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).