(3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C35H42N4O7 — CID 164696509

About (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 164696509) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• PubChem CID: 164696509
• Molecular Formula: C35H42N4O7
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.31
• IUPAC Name: (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3ccccc3OCCCN3CCOCC3)C[C@@H]1NC2=O
• InChI: InChI=1S/C35H42N4O7/c1-42-31-12-9-26-19-32(31)45-24-34(40)36-20-25-7-10-28(11-8-25)46-33-23-39(22-29(33)37-35(26)41)21-27-5-2-3-6-30(27)44-16-4-13-38-14-17-43-18-15-38/h2-3,5-12,19,29,33H,4,13-18,20-24H2,1H3,(H,36,40)(H,37,41)/t29-,33-/m0/s1
• InChIKey: BDCNUFASOMCFEG-ZQAZVOLISA-N
• XLogP: 2.87
• TPSA: 110.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 164696509) is (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3ccccc3OCCCN3CCOCC3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The InChIKey is BDCNUFASOMCFEG-ZQAZVOLISA-N. The full InChI is InChI=1S/C35H42N4O7/c1-42-31-12-9-26-19-32(31)45-24-34(40)36-20-25-7-10-28(11-8-25)46-33-23-39(22-29(33)37-35(26)41)21-27-5-2-3-6-30(27)44-16-4-13-38-14-17-43-18-15-38/h2-3,5-12,19,29,33H,4,13-18,20-24H2,1H3,(H,36,40)(H,37,41)/t29-,33-/m0/s1.

What are the key properties of (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

(3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 630.74 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-13-methoxy-5-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 164696509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).