(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C20H31N3O2 — CID 166620621

IUPAC(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1cccc(N2CCC(N3C[C@@H]4COC[C@H](C3)N(C)C4)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-21-11-16-12-23(13-19(21)15-25-14-16)17-6-8-22(9-7-17)18-4-3-5-20(10-18)24-2/h3-5,10,16-17,19H,6-9,11-15H2,1-2H3/t16-,19+/m1/s1
InChIKeyYVLOFCUPUPXEHU-APWZRJJASA-N
MW345.49 g/mol
LogP1.93
Rot. Bonds3

About (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 166620621) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID166620621
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCOc1cccc(N2CCC(N3C[C@@H]4COC[C@H](C3)N(C)C4)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-21-11-16-12-23(13-19(21)15-25-14-16)17-6-8-22(9-7-17)18-4-3-5-20(10-18)24-2/h3-5,10,16-17,19H,6-9,11-15H2,1-2H3/t16-,19+/m1/s1
InChIKeyYVLOFCUPUPXEHU-APWZRJJASA-N
XLogP1.93
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 171321851
1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648
(2R)-4-[1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl]-1,2-dimethylpiperazine
CID 95047414
N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70776056
(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117439
1-(3-methoxyphenyl)azepane
CID 57276431
(4R,5S)-4-methoxy-7-[1-(3-methoxyphenyl)piperidin-4-yl]-7-azaspiro[4.5]decane
CID 135108773
1-(3-methoxyphenyl)-N,3-dimethylpiperidin-4-amine
CID 54975437
2-[4-[1-(3-methoxyphenyl)piperidin-4-yl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45206216
(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155917775
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
1-(3-methoxyphenyl)-4-(oxiran-2-ylmethyl)piperazine
CID 10243741

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 166620621) is (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is COc1cccc(N2CCC(N3C[C@@H]4COC[C@H](C3)N(C)C4)CC2)c1.
What is the InChIKey of (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is YVLOFCUPUPXEHU-APWZRJJASA-N. The full InChI is InChI=1S/C20H31N3O2/c1-21-11-16-12-23(13-19(21)15-25-14-16)17-6-8-22(9-7-17)18-4-3-5-20(10-18)24-2/h3-5,10,16-17,19H,6-9,11-15H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 345.49 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 166620621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).