benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride

C76H70Cl12N10O16S — CID 158678825

About benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride

benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride (PubChem CID 158678825) has the molecular formula C76H70Cl12N10O16S and a molecular weight of 1836.95 g/mol. Its IUPAC name is benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride.

Molecular Properties

• Compound Name: benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride
• PubChem CID: 158678825
• Molecular Formula: C76H70Cl12N10O16S
• Molecular Weight: 1836.95 g/mol
• Exact Mass: 1830.10
• IUPAC Name: benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride
• SMILES: COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.O=C(Cl)c1c(Cl)cncc1Cl.O=C(Cl)c1c(Cl)cncc1Cl.O=C(O)c1c(Cl)cncc1Cl.O=S(Cl)Cl
• InChI: InChI=1S/C32H32Cl2N4O6.C26H31N3O5.2C6H2Cl3NO.C6H3Cl2NO2.Cl2OS/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20;1-33-25(31)22(15-17-7-11-20(27)12-8-17)28-24(30)23-19-9-13-21(14-10-19)29(23)26(32)34-16-18-5-3-2-4-6-18;2*7-3-1-10-2-4(8)5(3)6(9)11;7-3-1-9-2-4(8)5(3)6(10)11;1-4(2)3/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40);2-8,11-12,19,21-23H,9-10,13-16,27H2,1H3,(H,28,30);2*1-2H;1-2H,(H,10,11);/t21?,23?,26-,28?;19?,21?,22-,23?;;;;/m00..../s1
• InChIKey: IEVZJHSBQMGAHV-HGLGFGHOSA-N
• XLogP: 17.13
• TPSA: 365.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.95
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride?

The IUPAC name of benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride (CID 158678825) is benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride.

What is the SMILES notation for benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride?

The canonical SMILES for benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride is COC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)C1C2CCC(CC2)N1C(=O)OCc1ccccc1.O=C(Cl)c1c(Cl)cncc1Cl.O=C(Cl)c1c(Cl)cncc1Cl.O=C(O)c1c(Cl)cncc1Cl.O=S(Cl)Cl.

What is the InChIKey of benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride?

The InChIKey is IEVZJHSBQMGAHV-HGLGFGHOSA-N. The full InChI is InChI=1S/C32H32Cl2N4O6.C26H31N3O5.2C6H2Cl3NO.C6H3Cl2NO2.Cl2OS/c1-43-31(41)26(15-19-7-11-22(12-8-19)36-29(39)27-24(33)16-35-17-25(27)34)37-30(40)28-21-9-13-23(14-10-21)38(28)32(42)44-18-20-5-3-2-4-6-20;1-33-25(31)22(15-17-7-11-20(27)12-8-17)28-24(30)23-19-9-13-21(14-10-19)29(23)26(32)34-16-18-5-3-2-4-6-18;2*7-3-1-10-2-4(8)5(3)6(9)11;7-3-1-9-2-4(8)5(3)6(10)11;1-4(2)3/h2-8,11-12,16-17,21,23,26,28H,9-10,13-15,18H2,1H3,(H,36,39)(H,37,40);2-8,11-12,19,21-23H,9-10,13-16,27H2,1H3,(H,28,30);2*1-2H;1-2H,(H,10,11);/t21?,23?,26-,28?;19?,21?,22-,23?;;;;/m00..../s1.

What are the key properties of benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride?

benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride has a molecular weight of 1836.95 g/mol, XLogP of 17.13, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(2S)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;bis(3,5-dichloropyridine-4-carbonyl chloride);3,5-dichloropyridine-4-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 158678825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).