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

C21H33N3O4 — CID 171321851

IUPACformic acid;(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.O=CO
InChIInChI=1S/C20H31N3O2.CH2O2/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;2-1-3/h3-5,10,16-17,19H,6-9,11-15H2,1-2H3;1H,(H,2,3)/t16-,19+;/m1./s1
InChIKeyGDQSISZVYCJLBS-VWJDFLIZSA-N
MW391.51 g/mol
LogP1.63
Rot. Bonds3

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

formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 171321851) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Nameformic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID171321851
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameformic acid;(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.O=CO
InChIInChI=1S/C20H31N3O2.CH2O2/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;2-1-3/h3-5,10,16-17,19H,6-9,11-15H2,1-2H3;1H,(H,2,3)/t16-,19+;/m1./s1
InChIKeyGDQSISZVYCJLBS-VWJDFLIZSA-N
XLogP1.63
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 166620621
1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(3-propan-2-yloxyphenyl)methanone
CID 154916341
N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70776056
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068
4-(3-methoxyphenyl)piperazine-1-carbaldehyde
CID 22945750
1-(3-methoxyphenyl)-N,3-dimethylpiperidin-4-amine
CID 54975437
1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887732
(2R)-4-[1-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl]-1,2-dimethylpiperazine
CID 95047414
2-[(3R,4S)-3-[[1-(3-methoxyphenyl)piperidin-4-yl]amino]oxan-4-yl]oxyacetamide
CID 91772882
2-[4-[1-(3-methoxyphenyl)piperidin-4-yl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45206216

Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 171321851) is formic acid;(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 formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for formic acid;(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.O=CO.
What is the InChIKey of formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is GDQSISZVYCJLBS-VWJDFLIZSA-N. The full InChI is InChI=1S/C20H31N3O2.CH2O2/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;2-1-3/h3-5,10,16-17,19H,6-9,11-15H2,1-2H3;1H,(H,2,3)/t16-,19+;/m1./s1.
What are the key properties of formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
formic acid;(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 391.51 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(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 171321851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).