14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C29H30N2O4 — CID 19134056

About 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 19134056) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

• Compound Name: 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• PubChem CID: 19134056
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• SMILES: CCCOc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C29H30N2O4/c1-4-18-34-21-13-10-20(11-14-21)25-24-26(32)23-15-12-19-8-5-6-9-22(19)27(23)35-28(24)29(33)31(25)17-7-16-30(2)3/h5-6,8-15,25H,4,7,16-18H2,1-3H3
• InChIKey: XCPQYNVTMQRJLI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The IUPAC name of 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 19134056) is 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

What is the SMILES notation for 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The canonical SMILES for 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is CCCOc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCCN(C)C)cc1.

What is the InChIKey of 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The InChIKey is XCPQYNVTMQRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-4-18-34-21-13-10-20(11-14-21)25-24-26(32)23-15-12-19-8-5-6-9-22(19)27(23)35-28(24)29(33)31(25)17-7-16-30(2)3/h5-6,8-15,25H,4,7,16-18H2,1-3H3.

What are the key properties of 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 470.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 19134056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).