(1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

C20H31N5O — CID 98137373

IUPAC(1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1nn(C(C)C)c(C)c1CN1[C@H]2CC[C@H]1CC(O)(c1nccn1C)C2
InChIInChI=1S/C20H31N5O/c1-13(2)25-15(4)18(14(3)22-25)12-24-16-6-7-17(24)11-20(26,10-16)19-21-8-9-23(19)5/h8-9,13,16-17,26H,6-7,10-12H2,1-5H3/t16-,17-/m0/s1
InChIKeyOVVCLZNHALOPEM-IRXDYDNUSA-N
MW357.50 g/mol
LogP2.83
Rot. Bonds4

About (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137373) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137373
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name(1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1nn(C(C)C)c(C)c1CN1[C@H]2CC[C@H]1CC(O)(c1nccn1C)C2
InChIInChI=1S/C20H31N5O/c1-13(2)25-15(4)18(14(3)22-25)12-24-16-6-7-17(24)11-20(26,10-16)19-21-8-9-23(19)5/h8-9,13,16-17,26H,6-7,10-12H2,1-5H3/t16-,17-/m0/s1
InChIKeyOVVCLZNHALOPEM-IRXDYDNUSA-N
XLogP2.83
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673729
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137260
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137423
8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966022
(1S,5S)-8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137073
2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methylcyclohexyl)acetamide
CID 16669468
(1R,5S)-8-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51495444
8-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966275
8-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673724
2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 110213886
2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 98060149
(1R,5R)-8-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98137285

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98137373) is (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is Cc1nn(C(C)C)c(C)c1CN1[C@H]2CC[C@H]1CC(O)(c1nccn1C)C2.
What is the InChIKey of (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is OVVCLZNHALOPEM-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H31N5O/c1-13(2)25-15(4)18(14(3)22-25)12-24-16-6-7-17(24)11-20(26,10-16)19-21-8-9-23(19)5/h8-9,13,16-17,26H,6-7,10-12H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 357.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).