(1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane

C41H56N2O6 — CID 159784019

IUPAC(1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane
SMILESCOCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2.COCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C24H31NO3.C17H25NO3/c1-18-11-12-23(24(13-18)27-17-26-2)28-22-14-20-9-6-10-21(15-22)25(20)16-19-7-4-3-5-8-19;1-12-6-7-16(17(8-12)20-11-19-2)21-15-9-13-4-3-5-14(10-15)18-13/h3-5,7-8,11-13,20-22H,6,9-10,14-17H2,1-2H3;6-8,13-15,18H,3-5,9-11H2,1-2H3/t20-,21+,22?;13-,14+,15?
InChIKeyNHSNFFOAYUMRST-URROKLGGSA-N
MW672.91 g/mol
LogP7.97
Rot. Bonds12

About (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane

(1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 159784019) has the molecular formula C41H56N2O6 and a molecular weight of 672.91 g/mol. Its IUPAC name is (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane
PubChem CID159784019
Molecular FormulaC41H56N2O6
Molecular Weight672.91 g/mol
Exact Mass672.41
IUPAC Name(1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane
SMILESCOCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2.COCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C24H31NO3.C17H25NO3/c1-18-11-12-23(24(13-18)27-17-26-2)28-22-14-20-9-6-10-21(15-22)25(20)16-19-7-4-3-5-8-19;1-12-6-7-16(17(8-12)20-11-19-2)21-15-9-13-4-3-5-14(10-15)18-13/h3-5,7-8,11-13,20-22H,6,9-10,14-17H2,1-2H3;6-8,13-15,18H,3-5,9-11H2,1-2H3/t20-,21+,22?;13-,14+,15?
InChIKeyNHSNFFOAYUMRST-URROKLGGSA-N
XLogP7.97
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.91
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(1R,5S)-9-hydroxy-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane
CID 89274283
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441
1-cyclohexyloxy-2-(3-methoxypropoxy)-4-methylbenzene
CID 59224001
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557
N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
CID 1461856
[9-[(benzylamino)methyl]-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-methoxy-5-methylphenyl)carbamate;ethane
CID 91280802
(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 138376241
9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 53408523
1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 159060731
(1R,5S)-3-[4-methyl-2-(propan-2-yloxymethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 58479333

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane (CID 159784019) is (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane is COCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2.COCOc1cc(C)ccc1OC1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is NHSNFFOAYUMRST-URROKLGGSA-N. The full InChI is InChI=1S/C24H31NO3.C17H25NO3/c1-18-11-12-23(24(13-18)27-17-26-2)28-22-14-20-9-6-10-21(15-22)25(20)16-19-7-4-3-5-8-19;1-12-6-7-16(17(8-12)20-11-19-2)21-15-9-13-4-3-5-14(10-15)18-13/h3-5,7-8,11-13,20-22H,6,9-10,14-17H2,1-2H3;6-8,13-15,18H,3-5,9-11H2,1-2H3/t20-,21+,22?;13-,14+,15?.
What are the key properties of (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane?
(1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane has a molecular weight of 672.91 g/mol, XLogP of 7.97, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9-benzyl-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane;(1R,5S)-3-[2-(methoxymethoxy)-4-methylphenoxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 159784019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).