2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C67H61ClN4O8 — CID 123620572

About 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123620572) has the molecular formula C67H61ClN4O8 and a molecular weight of 1085.70 g/mol. Its IUPAC name is 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123620572
• Molecular Formula: C67H61ClN4O8
• Molecular Weight: 1085.70 g/mol
• Exact Mass: 1084.42
• IUPAC Name: 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=O)Nc1c(C)c(CC(=O)O)c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CC(c2cc4cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4cc2-c2cccc(-c4ccc5c(cnn5C)c4)c2)O3)c2ccccc12
• InChI: InChI=1S/C67H61ClN4O8/c1-35-26-43-29-51(53-30-42-24-25-69-63-59(42)54(78-53)33-55(79-66(4,5)6)61(63)60-46-16-11-12-17-47(46)62(71-37(3)73)36(2)48(60)32-56(74)75)49(41-15-13-14-39(27-41)40-20-23-52-44(28-40)34-70-72(52)10)31-50(43)58(38-18-21-45(68)22-19-38)57(35)64(65(76)77)80-67(7,8)9/h11-29,31,33-34,53,64H,30,32H2,1-10H3,(H,71,73)(H,74,75)(H,76,77)
• InChIKey: XEYRIVBLQPUNMW-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 162.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.70
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123620572) is 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)Nc1c(C)c(CC(=O)O)c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CC(c2cc4cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4cc2-c2cccc(-c4ccc5c(cnn5C)c4)c2)O3)c2ccccc12.

What is the InChIKey of 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XEYRIVBLQPUNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61ClN4O8/c1-35-26-43-29-51(53-30-42-24-25-69-63-59(42)54(78-53)33-55(79-66(4,5)6)61(63)60-46-16-11-12-17-47(46)62(71-37(3)73)36(2)48(60)32-56(74)75)49(41-15-13-14-39(27-41)40-20-23-52-44(28-40)34-70-72(52)10)31-50(43)58(38-18-21-45(68)22-19-38)57(35)64(65(76)77)80-67(7,8)9/h11-29,31,33-34,53,64H,30,32H2,1-10H3,(H,71,73)(H,74,75)(H,76,77).

What are the key properties of 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 1085.70 g/mol, XLogP of 15.75, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[10-[4-acetamido-2-(carboxymethyl)-3-methylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-1-(4-chlorophenyl)-3-methyl-7-[3-(1-methylindazol-5-yl)phenyl]naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123620572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).