methyl 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]acetyl]-methylamino]propanoate

C37H36ClN3O4S — CID 10100808

About methyl 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]acetyl]-methylamino]propanoate

methyl 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]acetyl]-methylamino]propanoate (PubChem CID 10100808) has the molecular formula C37H36ClN3O4S and a molecular weight of 654.23 g/mol. Its IUPAC name is methyl 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]acetyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: methyl 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]acetyl]-methylamino]propanoate
• PubChem CID: 10100808
• Molecular Formula: C37H36ClN3O4S
• Molecular Weight: 654.23 g/mol
• Exact Mass: 653.21
• IUPAC Name: methyl 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]acetyl]-methylamino]propanoate
• SMILES: COC(=O)C(C)N(C)C(=O)Cc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2
• InChI: InChI=1S/C37H36ClN3O4S/c1-23-18-30-33(45-22-29-15-12-27(20-39-29)26-8-6-5-7-9-26)17-16-31-35(30)36(46-23)32(19-34(42)40(3)24(2)37(43)44-4)41(31)21-25-10-13-28(38)14-11-25/h5-17,20,23-24H,18-19,21-22H2,1-4H3
• InChIKey: PNKFKTUAXFBVSL-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.23
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 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]acetyl]-methylamino]propanoate?

The IUPAC name of methyl 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]acetyl]-methylamino]propanoate (CID 10100808) is methyl 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]acetyl]-methylamino]propanoate.

What is the SMILES notation for methyl 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]acetyl]-methylamino]propanoate?

The canonical SMILES for methyl 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]acetyl]-methylamino]propanoate is COC(=O)C(C)N(C)C(=O)Cc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2.

What is the InChIKey of methyl 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]acetyl]-methylamino]propanoate?

The InChIKey is PNKFKTUAXFBVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN3O4S/c1-23-18-30-33(45-22-29-15-12-27(20-39-29)26-8-6-5-7-9-26)17-16-31-35(30)36(46-23)32(19-34(42)40(3)24(2)37(43)44-4)41(31)21-25-10-13-28(38)14-11-25/h5-17,20,23-24H,18-19,21-22H2,1-4H3.

What are the key properties of methyl 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]acetyl]-methylamino]propanoate?

methyl 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]acetyl]-methylamino]propanoate has a molecular weight of 654.23 g/mol, XLogP of 7.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]acetyl]-methylamino]propanoate is sourced from PubChem (CID 10100808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).