methyl 2-[acetyl-[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]amino]propanoate

C38H38ClN3O4S — CID 10462092

About methyl 2-[acetyl-[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]amino]propanoate

methyl 2-[acetyl-[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]amino]propanoate (PubChem CID 10462092) has the molecular formula C38H38ClN3O4S and a molecular weight of 668.26 g/mol. Its IUPAC name is methyl 2-[acetyl-[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]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[acetyl-[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]amino]propanoate
• PubChem CID: 10462092
• Molecular Formula: C38H38ClN3O4S
• Molecular Weight: 668.26 g/mol
• Exact Mass: 667.23
• IUPAC Name: methyl 2-[acetyl-[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]amino]propanoate
• SMILES: COC(=O)C(C)N(CCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(C)=O
• InChI: InChI=1S/C38H38ClN3O4S/c1-24-20-32-35(46-23-31-15-12-29(21-40-31)28-8-6-5-7-9-28)17-16-33-36(32)37(47-24)34(42(33)22-27-10-13-30(39)14-11-27)18-19-41(26(3)43)25(2)38(44)45-4/h5-17,21,24-25H,18-20,22-23H2,1-4H3
• InChIKey: PGBWQETUDLLJHC-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.26
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[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]amino]propanoate?

The IUPAC name of methyl 2-[acetyl-[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]amino]propanoate (CID 10462092) is methyl 2-[acetyl-[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]amino]propanoate.

What is the SMILES notation for methyl 2-[acetyl-[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]amino]propanoate?

The canonical SMILES for methyl 2-[acetyl-[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]amino]propanoate is COC(=O)C(C)N(CCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(C)=O.

What is the InChIKey of methyl 2-[acetyl-[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]amino]propanoate?

The InChIKey is PGBWQETUDLLJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClN3O4S/c1-24-20-32-35(46-23-31-15-12-29(21-40-31)28-8-6-5-7-9-28)17-16-33-36(32)37(47-24)34(42(33)22-27-10-13-30(39)14-11-27)18-19-41(26(3)43)25(2)38(44)45-4/h5-17,21,24-25H,18-20,22-23H2,1-4H3.

What are the key properties of methyl 2-[acetyl-[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]amino]propanoate?

methyl 2-[acetyl-[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]amino]propanoate has a molecular weight of 668.26 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[acetyl-[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]amino]propanoate is sourced from PubChem (CID 10462092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).