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

C33H29ClN2O4 — CID 19134060

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

13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 19134060) has the molecular formula C33H29ClN2O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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: 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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: 19134060
• Molecular Formula: C33H29ClN2O4
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.18
• IUPAC Name: 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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: CN(C)CCCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2C1c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C33H29ClN2O4/c1-35(2)18-7-19-36-29(22-12-15-24(16-13-22)39-20-23-9-4-6-11-27(23)34)28-30(37)26-17-14-21-8-3-5-10-25(21)31(26)40-32(28)33(36)38/h3-6,8-17,29H,7,18-20H2,1-2H3
• InChIKey: HZBMCCKVNBBAAE-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	6.68
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 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 19134060) is 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 CN(C)CCCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2C1c1ccc(OCc2ccccc2Cl)cc1.

What is the InChIKey of 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 HZBMCCKVNBBAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O4/c1-35(2)18-7-19-36-29(22-12-15-24(16-13-22)39-20-23-9-4-6-11-27(23)34)28-30(37)26-17-14-21-8-3-5-10-25(21)31(26)40-32(28)33(36)38/h3-6,8-17,29H,7,18-20H2,1-2H3.

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

13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 553.06 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-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 19134060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).