[(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate

C25H28N2O4 — CID 154722951

IUPAC[(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CC3CC[C@H](C2)N3c2ccc3c(ccn3C)c2)cc1OC
InChIInChI=1S/C25H28N2O4/c1-26-11-10-16-12-18(7-8-22(16)26)27-19-5-6-20(27)15-21(14-19)31-25(28)17-4-9-23(29-2)24(13-17)30-3/h4,7-13,19-21H,5-6,14-15H2,1-3H3/t19-,20?,21?/m1/s1
InChIKeyOWHCSTYPSRFUQZ-QNGMFEMESA-N
MW420.51 g/mol
LogP4.55
Rot. Bonds5

About [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate

[(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate (PubChem CID 154722951) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
PubChem CID154722951
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC2CC3CC[C@H](C2)N3c2ccc3c(ccn3C)c2)cc1OC
InChIInChI=1S/C25H28N2O4/c1-26-11-10-16-12-18(7-8-22(16)26)27-19-5-6-20(27)15-21(14-19)31-25(28)17-4-9-23(29-2)24(13-17)30-3/h4,7-13,19-21H,5-6,14-15H2,1-3H3/t19-,20?,21?/m1/s1
InChIKeyOWHCSTYPSRFUQZ-QNGMFEMESA-N
XLogP4.55
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate
CID 162923228
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
4-methoxy-3-(1-methylindol-5-yl)benzoic acid
CID 82039901
(1-methylpiperidin-1-ium-3-yl) 3,4-dimethoxybenzoate
CID 5114137
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 68539595
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
1-(1-methylindol-5-yl)pyrrolidine-2-carboxylic acid
CID 82537997

Frequently Asked Questions

What is the IUPAC name of [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate (CID 154722951) is [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC2CC3CC[C@H](C2)N3c2ccc3c(ccn3C)c2)cc1OC.
What is the InChIKey of [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate?
The InChIKey is OWHCSTYPSRFUQZ-QNGMFEMESA-N. The full InChI is InChI=1S/C25H28N2O4/c1-26-11-10-16-12-18(7-8-22(16)26)27-19-5-6-20(27)15-21(14-19)31-25(28)17-4-9-23(29-2)24(13-17)30-3/h4,7-13,19-21H,5-6,14-15H2,1-3H3/t19-,20?,21?/m1/s1.
What are the key properties of [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate?
[(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate has a molecular weight of 420.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-8-(1-methylindol-5-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 154722951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).