methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate

C32H34N4O7S — CID 155492733

About methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate

methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate (PubChem CID 155492733) has the molecular formula C32H34N4O7S and a molecular weight of 618.71 g/mol. Its IUPAC name is methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate
• PubChem CID: 155492733
• Molecular Formula: C32H34N4O7S
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.21
• IUPAC Name: methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCOc2cc(ccc2OC)-c2nccn2-c2cc(CN3CCOCC3)cc(c2)C1
• InChI: InChI=1S/C32H34N4O7S/c1-40-28-8-7-25-20-29(28)43-16-13-35(44(38,39)30-6-4-3-5-27(30)32(37)41-2)22-24-17-23(21-34-11-14-42-15-12-34)18-26(19-24)36-10-9-33-31(25)36/h3-10,17-20H,11-16,21-22H2,1-2H3
• InChIKey: BCVNMLHWSRHSSO-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 112.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate?

The IUPAC name of methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate (CID 155492733) is methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate.

What is the SMILES notation for methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate?

The canonical SMILES for methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCOc2cc(ccc2OC)-c2nccn2-c2cc(CN3CCOCC3)cc(c2)C1.

What is the InChIKey of methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate?

The InChIKey is BCVNMLHWSRHSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O7S/c1-40-28-8-7-25-20-29(28)43-16-13-35(44(38,39)30-6-4-3-5-27(30)32(37)41-2)22-24-17-23(21-34-11-14-42-15-12-34)18-26(19-24)36-10-9-33-31(25)36/h3-10,17-20H,11-16,21-22H2,1-2H3.

What are the key properties of methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate?

methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate has a molecular weight of 618.71 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[10-methoxy-19-(morpholin-4-ylmethyl)-12-oxa-2,5,15-triazatetracyclo[15.3.1.17,11.02,6]docosa-1(21),3,5,7(22),8,10,17,19-octaen-15-yl]sulfonyl]benzoate is sourced from PubChem (CID 155492733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).