methyl 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]ethyl]phenyl]acetate

C41H37ClN2O3S — CID 67849884

About methyl 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]ethyl]phenyl]acetate

methyl 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]ethyl]phenyl]acetate (PubChem CID 67849884) has the molecular formula C41H37ClN2O3S and a molecular weight of 673.28 g/mol. Its IUPAC name is methyl 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]ethyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 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]ethyl]phenyl]acetate
• PubChem CID: 67849884
• Molecular Formula: C41H37ClN2O3S
• Molecular Weight: 673.28 g/mol
• Exact Mass: 672.22
• IUPAC Name: methyl 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]ethyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1CCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2
• InChI: InChI=1S/C41H37ClN2O3S/c1-27-22-35-38(47-26-34-18-14-32(24-43-34)29-8-4-3-5-9-29)21-20-36-40(35)41(48-27)37(44(36)25-28-12-16-33(42)17-13-28)19-15-30-10-6-7-11-31(30)23-39(45)46-2/h3-14,16-18,20-21,24,27H,15,19,22-23,25-26H2,1-2H3
• InChIKey: CJKNTGCIYVWVDD-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.28
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 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]ethyl]phenyl]acetate?

The IUPAC name of methyl 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]ethyl]phenyl]acetate (CID 67849884) is methyl 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]ethyl]phenyl]acetate.

What is the SMILES notation for methyl 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]ethyl]phenyl]acetate?

The canonical SMILES for methyl 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]ethyl]phenyl]acetate is COC(=O)Cc1ccccc1CCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2.

What is the InChIKey of methyl 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]ethyl]phenyl]acetate?

The InChIKey is CJKNTGCIYVWVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClN2O3S/c1-27-22-35-38(47-26-34-18-14-32(24-43-34)29-8-4-3-5-9-29)21-20-36-40(35)41(48-27)37(44(36)25-28-12-16-33(42)17-13-28)19-15-30-10-6-7-11-31(30)23-39(45)46-2/h3-14,16-18,20-21,24,27H,15,19,22-23,25-26H2,1-2H3.

What are the key properties of methyl 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]ethyl]phenyl]acetate?

methyl 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]ethyl]phenyl]acetate has a molecular weight of 673.28 g/mol, XLogP of 9.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]ethyl]phenyl]acetate is sourced from PubChem (CID 67849884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).