2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid

C42H39ClN2O4S — CID 67849974

About 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid

2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid (PubChem CID 67849974) has the molecular formula C42H39ClN2O4S and a molecular weight of 703.30 g/mol. Its IUPAC name is 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid
• PubChem CID: 67849974
• Molecular Formula: C42H39ClN2O4S
• Molecular Weight: 703.30 g/mol
• Exact Mass: 702.23
• IUPAC Name: 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid
• SMILES: CCC(C(=O)O)c1ccccc1OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2
• InChI: InChI=1S/C42H39ClN2O4S/c1-3-33(42(46)47)34-11-7-8-12-38(34)48-22-21-37-41-40-35(23-27(2)50-41)39(20-19-36(40)45(37)25-28-13-16-31(43)17-14-28)49-26-32-18-15-30(24-44-32)29-9-5-4-6-10-29/h4-20,24,27,33H,3,21-23,25-26H2,1-2H3,(H,46,47)
• InChIKey: IKAWMNQHRRFGBW-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.30
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid?

The IUPAC name of 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid (CID 67849974) is 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid.

What is the SMILES notation for 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid?

The canonical SMILES for 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid is CCC(C(=O)O)c1ccccc1OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2.

What is the InChIKey of 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid?

The InChIKey is IKAWMNQHRRFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClN2O4S/c1-3-33(42(46)47)34-11-7-8-12-38(34)48-22-21-37-41-40-35(23-27(2)50-41)39(20-19-36(40)45(37)25-28-13-16-31(43)17-14-28)49-26-32-18-15-30(24-44-32)29-9-5-4-6-10-29/h4-20,24,27,33H,3,21-23,25-26H2,1-2H3,(H,46,47).

What are the key properties of 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid?

2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid has a molecular weight of 703.30 g/mol, XLogP of 10.22, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 67849974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).