2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C38H48N2O8 — CID 72799827

IUPAC2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H40N2O.C6H8O7/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXDZPFSKCXRGRIO-UHFFFAOYSA-N
MW660.81 g/mol
LogP5.13
Rot. Bonds12

About 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 72799827) has the molecular formula C38H48N2O8 and a molecular weight of 660.81 g/mol. Its IUPAC name is 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID72799827
Molecular FormulaC38H48N2O8
Molecular Weight660.81 g/mol
Exact Mass660.34
IUPAC Name2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C32H40N2O.C6H8O7/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXDZPFSKCXRGRIO-UHFFFAOYSA-N
XLogP5.13
TPSA156.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580
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
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
CID 67765020
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
(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
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
(6S,7S)-7-benzhydryl-N-[(5-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-6-amine
CID 163533526
(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 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 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) is 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1ccc(C(C)(C)C)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XDZPFSKCXRGRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O.C6H8O7/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 660.81 g/mol, XLogP of 5.13, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 72799827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).