2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H35ClN2O9 — CID 68975004

IUPAC2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1cccc(Cl)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H27ClN2O2.C6H8O7/c1-26-15-16-11-13-23(26,14-12-16)21(17-7-4-3-5-8-17)25-22(27)20-18(24)9-6-10-19(20)28-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,16,21H,11-15H2,1-2H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16?,21-,23?;/m1./s1
InChIKeyMMHFHHGWEFXHGC-IXIYAIGUSA-N
MW591.06 g/mol
LogP3.45
Rot. Bonds10

About 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 68975004) has the molecular formula C29H35ClN2O9 and a molecular weight of 591.06 g/mol. Its IUPAC name is 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID68975004
Molecular FormulaC29H35ClN2O9
Molecular Weight591.06 g/mol
Exact Mass590.20
IUPAC Name2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCOc1cccc(Cl)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H27ClN2O2.C6H8O7/c1-26-15-16-11-13-23(26,14-12-16)21(17-7-4-3-5-8-17)25-22(27)20-18(24)9-6-10-19(20)28-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,16,21H,11-15H2,1-2H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16?,21-,23?;/m1./s1
InChIKeyMMHFHHGWEFXHGC-IXIYAIGUSA-N
XLogP3.45
TPSA173.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.06
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 68975004) is 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid is COc1cccc(Cl)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)CN2C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MMHFHHGWEFXHGC-IXIYAIGUSA-N. The full InChI is InChI=1S/C23H27ClN2O2.C6H8O7/c1-26-15-16-11-13-23(26,14-12-16)21(17-7-4-3-5-8-17)25-22(27)20-18(24)9-6-10-19(20)28-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-10,16,21H,11-15H2,1-2H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t16?,21-,23?;/m1./s1.
What are the key properties of 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 591.06 g/mol, XLogP of 3.45, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 68975004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).