(3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C28H34N4O8 — CID 164699006

About (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 164699006) has the molecular formula C28H34N4O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• PubChem CID: 164699006
• Molecular Formula: C28H34N4O8
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.24
• IUPAC Name: (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)CN3CCOCC3)C[C@@H]1NC2=O
• InChI: InChI=1S/C28H34N4O8/c1-36-21-6-4-19-12-24(21)39-17-26(33)29-13-18-3-5-22(23(11-18)37-2)40-25-15-32(14-20(25)30-28(19)35)27(34)16-31-7-9-38-10-8-31/h3-6,11-12,20,25H,7-10,13-17H2,1-2H3,(H,29,33)(H,30,35)/t20-,25-/m0/s1
• InChIKey: WNWSFBZJAGQZOK-CPJSRVTESA-N
• XLogP: 0.43
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 164699006) is (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)CN3CCOCC3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The InChIKey is WNWSFBZJAGQZOK-CPJSRVTESA-N. The full InChI is InChI=1S/C28H34N4O8/c1-36-21-6-4-19-12-24(21)39-17-26(33)29-13-18-3-5-22(23(11-18)37-2)40-25-15-32(14-20(25)30-28(19)35)27(34)16-31-7-9-38-10-8-31/h3-6,11-12,20,25H,7-10,13-17H2,1-2H3,(H,29,33)(H,30,35)/t20-,25-/m0/s1.

What are the key properties of (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

(3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 554.60 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-13,22-dimethoxy-5-(2-morpholin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 164699006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).