(1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol

C22H31N3O2 — CID 110153265

IUPAC(1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol
SMILESCN(Cc1cnc[nH]1)[C@H]1CC[C@@]2(C)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O
InChIInChI=1S/C22H31N3O2/c1-21-10-9-19(25(3)14-18-13-23-15-24-18)20(26)22(2,27-21)12-17(11-21)16-7-5-4-6-8-16/h4-8,13,15,17,19-20,26H,9-12,14H2,1-3H3,(H,23,24)/t17-,19-,20+,21-,22-/m0/s1
InChIKeyWVHJZTZASQRXRC-OCVXTVMPSA-N
MW369.51 g/mol
LogP3.48
Rot. Bonds4

About (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol

(1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol (PubChem CID 110153265) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol.

Molecular Properties

Compound Name(1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol
PubChem CID110153265
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol
SMILESCN(Cc1cnc[nH]1)[C@H]1CC[C@@]2(C)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O
InChIInChI=1S/C22H31N3O2/c1-21-10-9-19(25(3)14-18-13-23-15-24-18)20(26)22(2,27-21)12-17(11-21)16-7-5-4-6-8-16/h4-8,13,15,17,19-20,26H,9-12,14H2,1-3H3,(H,23,24)/t17-,19-,20+,21-,22-/m0/s1
InChIKeyWVHJZTZASQRXRC-OCVXTVMPSA-N
XLogP3.48
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol with MolForge

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Related Compounds

2-ethoxy-N-[(1S,2S,3R,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methylacetamide
CID 110153267
N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide
CID 155901535
(2S,3R,8S)-1,6-dimethyl-3-(methylamino)-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol
CID 110157710
N-[[(1S,2S,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]methyl]-2-methylpropanamide
CID 110153374
N-(1H-imidazol-5-ylmethyl)-5-methyl-N-(4-phenylcyclohexyl)-1,2-oxazole-3-carboxamide
CID 42786826
N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-2-morpholin-4-ylacetamide
CID 110153476
N-[(2R)-2-[(1S,4R,5S,6S,8R)-4-(dimethylamino)-5-hydroxy-6-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-1-yl]-2-hydroxyethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 124988963
(1S,2S,6R)-2-(3-fluorophenoxy)-6-[1H-imidazol-5-ylmethyl(methyl)amino]cyclohexan-1-ol
CID 110146318
N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 110153508
N-(1H-imidazol-5-ylmethyl)-N-phenylaniline
CID 59728125
N-[(1R,2R)-2-benzylcyclopentyl]-3-(1H-imidazol-5-yl)-N-methylpropanamide
CID 124732707
8-(1H-imidazol-5-ylmethyl)-3-phenyl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155849894

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol?
The IUPAC name of (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol (CID 110153265) is (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol.
What is the SMILES notation for (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol?
The canonical SMILES for (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol is CN(Cc1cnc[nH]1)[C@H]1CC[C@@]2(C)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol?
The InChIKey is WVHJZTZASQRXRC-OCVXTVMPSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-21-10-9-19(25(3)14-18-13-23-15-24-18)20(26)22(2,27-21)12-17(11-21)16-7-5-4-6-8-16/h4-8,13,15,17,19-20,26H,9-12,14H2,1-3H3,(H,23,24)/t17-,19-,20+,21-,22-/m0/s1.
What are the key properties of (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol?
(1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol has a molecular weight of 369.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol is sourced from PubChem (CID 110153265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).