3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid

C32H32BrN3O4 — CID 146444268

About 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid

3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 146444268) has the molecular formula C32H32BrN3O4 and a molecular weight of 602.53 g/mol. Its IUPAC name is 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

• Compound Name: 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
• PubChem CID: 146444268
• Molecular Formula: C32H32BrN3O4
• Molecular Weight: 602.53 g/mol
• Exact Mass: 601.16
• IUPAC Name: 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
• SMILES: Cn1nc(CBr)c2c1COCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
• InChI: InChI=1S/C32H32BrN3O4/c1-35-27-20-39-17-5-4-16-36-30-23(12-7-13-25(30)29(27)26(19-33)34-35)24(31(36)32(37)38)14-8-18-40-28-15-6-10-21-9-2-3-11-22(21)28/h2-3,6-7,9-13,15H,4-5,8,14,16-20H2,1H3,(H,37,38)
• InChIKey: ACJWKPCLUPAVFK-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 78.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?

The IUPAC name of 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid (CID 146444268) is 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid.

What is the SMILES notation for 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?

The canonical SMILES for 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid is Cn1nc(CBr)c2c1COCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31.

What is the InChIKey of 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?

The InChIKey is ACJWKPCLUPAVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O4/c1-35-27-20-39-17-5-4-16-36-30-23(12-7-13-25(30)29(27)26(19-33)34-35)24(31(36)32(37)38)14-8-18-40-28-15-6-10-21-9-2-3-11-22(21)28/h2-3,6-7,9-13,15H,4-5,8,14,16-20H2,1H3,(H,37,38).

What are the key properties of 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid?

3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 602.53 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 146444268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).