methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate

C26H28ClN5O4S — CID 70370201

About methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate

methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate (PubChem CID 70370201) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 g/mol. Its IUPAC name is methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
• PubChem CID: 70370201
• Molecular Formula: C26H28ClN5O4S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.16
• IUPAC Name: methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate
• SMILES: COC(=O)CCC1N=C(c2ccccc2Cl)c2cc(CCC(=O)N3CCOCC3)sc2-n2c(C)nnc21
• InChI: InChI=1S/C26H28ClN5O4S/c1-16-29-30-25-21(8-10-23(34)35-2)28-24(18-5-3-4-6-20(18)27)19-15-17(37-26(19)32(16)25)7-9-22(33)31-11-13-36-14-12-31/h3-6,15,21H,7-14H2,1-2H3
• InChIKey: NKKHBHYLNCLCDF-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 98.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate?

The IUPAC name of methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate (CID 70370201) is methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate.

What is the SMILES notation for methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate?

The canonical SMILES for methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate is COC(=O)CCC1N=C(c2ccccc2Cl)c2cc(CCC(=O)N3CCOCC3)sc2-n2c(C)nnc21.

What is the InChIKey of methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate?

The InChIKey is NKKHBHYLNCLCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4S/c1-16-29-30-25-21(8-10-23(34)35-2)28-24(18-5-3-4-6-20(18)27)19-15-17(37-26(19)32(16)25)7-9-22(33)31-11-13-36-14-12-31/h3-6,15,21H,7-14H2,1-2H3.

What are the key properties of methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate?

methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate has a molecular weight of 542.06 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-(2-chlorophenyl)-13-methyl-4-(3-morpholin-4-yl-3-oxopropyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoate is sourced from PubChem (CID 70370201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).