4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione

C34H40N4O6 — CID 90747867

About 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione

4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione (PubChem CID 90747867) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione.

Molecular Properties

• Compound Name: 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
• PubChem CID: 90747867
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione
• SMILES: CNCc1cc(OCc2ccccc2)c2c(c1N(C)C)CC1CC3C(N(C)C)c4onc(C)c4C(=O)C3(OC)C(=O)C1C2=O
• InChI: InChI=1S/C34H40N4O6/c1-18-25-31(44-36-18)29(38(5)6)23-14-20-13-22-27(30(39)26(20)33(41)34(23,42-7)32(25)40)24(43-17-19-11-9-8-10-12-19)15-21(16-35-2)28(22)37(3)4/h8-12,15,20,23,26,29,35H,13-14,16-17H2,1-7H3
• InChIKey: HNGOQTILGXDJJW-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 114.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?

The IUPAC name of 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione (CID 90747867) is 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione.

What is the SMILES notation for 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?

The canonical SMILES for 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione is CNCc1cc(OCc2ccccc2)c2c(c1N(C)C)CC1CC3C(N(C)C)c4onc(C)c4C(=O)C3(OC)C(=O)C1C2=O.

What is the InChIKey of 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?

The InChIKey is HNGOQTILGXDJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-18-25-31(44-36-18)29(38(5)6)23-14-20-13-22-27(30(39)26(20)33(41)34(23,42-7)32(25)40)24(43-17-19-11-9-8-10-12-19)15-21(16-35-2)28(22)37(3)4/h8-12,15,20,23,26,29,35H,13-14,16-17H2,1-7H3.

What are the key properties of 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione?

4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione has a molecular weight of 600.72 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,19-bis(dimethylamino)-11-methoxy-8-methyl-18-(methylaminomethyl)-16-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15,17,19-pentaene-10,12,14-trione is sourced from PubChem (CID 90747867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).