9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid

C34H33N5O6 — CID 137384652

About 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid

9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid (PubChem CID 137384652) has the molecular formula C34H33N5O6 and a molecular weight of 607.67 g/mol. Its IUPAC name is 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid.

Molecular Properties

• Compound Name: 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid
• PubChem CID: 137384652
• Molecular Formula: C34H33N5O6
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.24
• IUPAC Name: 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid
• SMILES: CCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)O)oc4-c4cccnc43)cc2)c1
• InChI: InChI=1S/C34H33N5O6/c1-2-21-16-26(29(36-18-21)38-19-34(20-38)10-14-44-15-11-34)31(40)37-24-7-5-22(6-8-24)32(41)39-13-9-23-17-27(33(42)43)45-28(23)25-4-3-12-35-30(25)39/h3-8,12,16-18H,2,9-11,13-15,19-20H2,1H3,(H,37,40)(H,42,43)
• InChIKey: XRNFKXUERHTCNS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 138.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid?

The IUPAC name of 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid (CID 137384652) is 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid.

What is the SMILES notation for 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid?

The canonical SMILES for 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid is CCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)O)oc4-c4cccnc43)cc2)c1.

What is the InChIKey of 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid?

The InChIKey is XRNFKXUERHTCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O6/c1-2-21-16-26(29(36-18-21)38-19-34(20-38)10-14-44-15-11-34)31(40)37-24-7-5-22(6-8-24)32(41)39-13-9-23-17-27(33(42)43)45-28(23)25-4-3-12-35-30(25)39/h3-8,12,16-18H,2,9-11,13-15,19-20H2,1H3,(H,37,40)(H,42,43).

What are the key properties of 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid?

9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid has a molecular weight of 607.67 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[[5-ethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-oxa-9,11-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylic acid is sourced from PubChem (CID 137384652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).