3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol

C31H38N2O3 — CID 67765020

IUPAC3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
SMILESCOc1ccc(CC(O)CO)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38N2O3/c1-36-28-13-12-22(19-27(35)21-34)18-26(28)20-32-30-25-14-16-33(17-15-25)31(30)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,18,25,27,29-32,34-35H,14-17,19-21H2,1H3/t27?,30-,31-/m0/s1
InChIKeyIDRGOUFZONVXKM-GEFJNAJGSA-N
MW486.66 g/mol
LogP3.98
Rot. Bonds10

About 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol

3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol (PubChem CID 67765020) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
PubChem CID67765020
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
SMILESCOc1ccc(CC(O)CO)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38N2O3/c1-36-28-13-12-22(19-27(35)21-34)18-26(28)20-32-30-25-14-16-33(17-15-25)31(30)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,18,25,27,29-32,34-35H,14-17,19-21H2,1H3/t27?,30-,31-/m0/s1
InChIKeyIDRGOUFZONVXKM-GEFJNAJGSA-N
XLogP3.98
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol with MolForge

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Related Compounds

2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine
CID 163533526
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 72799827
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 123524228
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 67918504

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol?
The IUPAC name of 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol (CID 67765020) is 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol.
What is the SMILES notation for 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol?
The canonical SMILES for 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol is COc1ccc(CC(O)CO)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol?
The InChIKey is IDRGOUFZONVXKM-GEFJNAJGSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-36-28-13-12-22(19-27(35)21-34)18-26(28)20-32-30-25-14-16-33(17-15-25)31(30)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,18,25,27,29-32,34-35H,14-17,19-21H2,1H3/t27?,30-,31-/m0/s1.
What are the key properties of 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol?
3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol has a molecular weight of 486.66 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol is sourced from PubChem (CID 67765020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).