15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C30H35N3O7 — CID 86765191

About 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 86765191) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

• Compound Name: 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
• PubChem CID: 86765191
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
• SMILES: COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN(C)C)C(=O)c1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C30H35N3O7/c1-31(2)6-5-11-38-24-14-19-22(17-23(24)36-3)30(35)33(8-4-7-32-9-12-37-13-10-32)28-20-15-25-26(40-18-39-25)16-21(20)29(34)27(19)28/h14-17H,4-13,18H2,1-3H3
• InChIKey: WCTMZGOMAHLESC-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 91.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?

The IUPAC name of 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 86765191) is 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

What is the SMILES notation for 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?

The canonical SMILES for 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OCCCN(C)C)C(=O)c1cc2c(cc1-3)OCO2.

What is the InChIKey of 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?

The InChIKey is WCTMZGOMAHLESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-31(2)6-5-11-38-24-14-19-22(17-23(24)36-3)30(35)33(8-4-7-32-9-12-37-13-10-32)28-20-15-25-26(40-18-39-25)16-21(20)29(34)27(19)28/h14-17H,4-13,18H2,1-3H3.

What are the key properties of 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?

15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 549.62 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-(dimethylamino)propoxy]-16-methoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 86765191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).