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

C34H34ClN3O5 — CID 155123533

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

19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (PubChem CID 155123533) has the molecular formula C34H34ClN3O5 and a molecular weight of 600.12 g/mol. Its IUPAC name is 19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

Molecular Properties

• Compound Name: 19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• PubChem CID: 155123533
• Molecular Formula: C34H34ClN3O5
• Molecular Weight: 600.12 g/mol
• Exact Mass: 599.22
• IUPAC Name: 19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
• SMILES: Cc1c2c(nn1CCC=O)COCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31
• InChI: InChI=1S/C34H34ClN3O5/c1-22-30-28(36-38(22)17-8-18-39)21-42-19-5-4-16-37-32-26(14-15-27(35)31(30)32)25(33(37)34(40)41)12-7-20-43-29-13-6-10-23-9-2-3-11-24(23)29/h2-3,6,9-11,13-15,18H,4-5,7-8,12,16-17,19-21H2,1H3,(H,40,41)
• InChIKey: DAICAEUIPHJWCF-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.12
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid (CID 155123533) is 19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid.

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

The canonical SMILES for 19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is Cc1c2c(nn1CCC=O)COCCCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31.

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

The InChIKey is DAICAEUIPHJWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O5/c1-22-30-28(36-38(22)17-8-18-39)21-42-19-5-4-16-37-32-26(14-15-27(35)31(30)32)25(33(37)34(40)41)12-7-20-43-29-13-6-10-23-9-2-3-11-24(23)29/h2-3,6,9-11,13-15,18H,4-5,7-8,12,16-17,19-21H2,1H3,(H,40,41).

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

19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid has a molecular weight of 600.12 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid is sourced from PubChem (CID 155123533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).