(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C17H26N2O3 — CID 155909378

IUPAC(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1cc(CN2C[C@H]3COC[C@@H]2CN(C)C3)cc(OC)c1
InChIInChI=1S/C17H26N2O3/c1-18-7-14-9-19(15(10-18)12-22-11-14)8-13-4-16(20-2)6-17(5-13)21-3/h4-6,14-15H,7-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyPXCFVQJEWDOADB-GJZGRUSLSA-N
MW306.41 g/mol
LogP1.47
Rot. Bonds4

About (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 155909378) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID155909378
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1cc(CN2C[C@H]3COC[C@@H]2CN(C)C3)cc(OC)c1
InChIInChI=1S/C17H26N2O3/c1-18-7-14-9-19(15(10-18)12-22-11-14)8-13-4-16(20-2)6-17(5-13)21-3/h4-6,14-15H,7-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyPXCFVQJEWDOADB-GJZGRUSLSA-N
XLogP1.47
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S)-9-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155915628
(1S,5S)-9-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 166613258
(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135107059
(1S,5S)-9-[(2-chloro-4-fluorophenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910785
2-(3-methoxyphenoxy)-1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]ethanone
CID 135114395
3-[(3,5-dimethoxyphenyl)methyl]-1-methylazetidine
CID 129259528
(1S,5R)-7-[(3,5-dimethoxyphenyl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;formic acid
CID 154916671
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913
2-[(1S,5S)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl]ethanol
CID 98579803
6-[5-[[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methyl]furan-2-yl]-3H-2-benzofuran-1-one
CID 162625875
formic acid;2-[(1S,5S)-9-[(3-hydroxy-4-methoxyphenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 154918187

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 155909378) is (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is COc1cc(CN2C[C@H]3COC[C@@H]2CN(C)C3)cc(OC)c1.
What is the InChIKey of (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is PXCFVQJEWDOADB-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18-7-14-9-19(15(10-18)12-22-11-14)8-13-4-16(20-2)6-17(5-13)21-3/h4-6,14-15H,7-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 306.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-[(3,5-dimethoxyphenyl)methyl]-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 155909378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).