9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

C30H30N6O5 — CID 170503686

About 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one

9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (PubChem CID 170503686) has the molecular formula C30H30N6O5 and a molecular weight of 554.61 g/mol. Its IUPAC name is 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

Molecular Properties

• Compound Name: 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
• PubChem CID: 170503686
• Molecular Formula: C30H30N6O5
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.23
• IUPAC Name: 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one
• SMILES: COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)c1ccc(Cn2cnnn2)cc1)CC3
• InChI: InChI=1S/C30H30N6O5/c1-39-26-16-25-22-10-12-36(30(38)21-8-6-20(7-9-21)17-35-19-32-33-34-35)29(25)23-4-2-5-24(14-23)40-13-3-11-31-28(37)18-41-27(26)15-22/h2,4-9,14-16,19,29H,3,10-13,17-18H2,1H3,(H,31,37)
• InChIKey: PDEGBZGSWNLCIW-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The IUPAC name of 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one (CID 170503686) is 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one.

What is the SMILES notation for 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The canonical SMILES for 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is COc1cc2c3cc1OCC(=O)NCCCOc1cccc(c1)C2N(C(=O)c1ccc(Cn2cnnn2)cc1)CC3.

What is the InChIKey of 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

The InChIKey is PDEGBZGSWNLCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5/c1-39-26-16-25-22-10-12-36(30(38)21-8-6-20(7-9-21)17-35-19-32-33-34-35)29(25)23-4-2-5-24(14-23)40-13-3-11-31-28(37)18-41-27(26)15-22/h2,4-9,14-16,19,29H,3,10-13,17-18H2,1H3,(H,31,37).

What are the key properties of 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one?

9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one has a molecular weight of 554.61 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methoxy-3-[4-(tetrazol-1-ylmethyl)benzoyl]-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6(24),7,9,19,21-hexaen-13-one is sourced from PubChem (CID 170503686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).