(2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane

C19H24N2O — CID 90691509

IUPAC(2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCOc1cccc(-c2ccn([C@@H]3C4CCN(CC4)[C@H]3C)c2)c1
InChIInChI=1S/C19H24N2O/c1-14-19(15-6-9-20(14)10-7-15)21-11-8-17(13-21)16-4-3-5-18(12-16)22-2/h3-5,8,11-15,19H,6-7,9-10H2,1-2H3/t14-,19-/m0/s1
InChIKeyQPBZYHOXMCECAV-LIRRHRJNSA-N
MW296.41 g/mol
LogP3.82
Rot. Bonds3

About (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane

(2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane (PubChem CID 90691509) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane
PubChem CID90691509
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane
SMILESCOc1cccc(-c2ccn([C@@H]3C4CCN(CC4)[C@H]3C)c2)c1
InChIInChI=1S/C19H24N2O/c1-14-19(15-6-9-20(14)10-7-15)21-11-8-17(13-21)16-4-3-5-18(12-16)22-2/h3-5,8,11-15,19H,6-7,9-10H2,1-2H3/t14-,19-/m0/s1
InChIKeyQPBZYHOXMCECAV-LIRRHRJNSA-N
XLogP3.82
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[6-(3-methoxyphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 68715544
(2R,3R)-N-[6-(3-methoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91154792
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide
CID 21083395
1-[(2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methoxyphenyl)phenyl]piperidine
CID 58772181
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
5-(3-methoxyphenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181229
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane (CID 90691509) is (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane is COc1cccc(-c2ccn([C@@H]3C4CCN(CC4)[C@H]3C)c2)c1.
What is the InChIKey of (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane?
The InChIKey is QPBZYHOXMCECAV-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H24N2O/c1-14-19(15-6-9-20(14)10-7-15)21-11-8-17(13-21)16-4-3-5-18(12-16)22-2/h3-5,8,11-15,19H,6-7,9-10H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane?
(2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane has a molecular weight of 296.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 90691509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).