5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C36H39N3O5 — CID 174245779

About 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 174245779) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 174245779
• Molecular Formula: C36H39N3O5
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.29
• IUPAC Name: 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CC/C=C(/C[C@@H]2CCOC2)CC3)n1
• InChI: InChI=1S/C36H39N3O5/c1-23-7-4-10-30(32-11-6-12-33(38-32)39-35(42-3)31(20-37-39)36(40)41)34(23)44-22-28-16-15-27-14-13-25(19-26-17-18-43-21-26)8-5-9-29(27)24(28)2/h4,6-8,10-12,15-16,20,26H,5,9,13-14,17-19,21-22H2,1-3H3,(H,40,41)/b25-8+/t26-/m0/s1
• InChIKey: FMQKJPOFYDNLME-HYBZATEJSA-N
• XLogP: 7.07
• TPSA: 95.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 174245779) is 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CC/C=C(/C[C@@H]2CCOC2)CC3)n1.

What is the InChIKey of 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is FMQKJPOFYDNLME-HYBZATEJSA-N. The full InChI is InChI=1S/C36H39N3O5/c1-23-7-4-10-30(32-11-6-12-33(38-32)39-35(42-3)31(20-37-39)36(40)41)34(23)44-22-28-16-15-27-14-13-25(19-26-17-18-43-21-26)8-5-9-29(27)24(28)2/h4,6-8,10-12,15-16,20,26H,5,9,13-14,17-19,21-22H2,1-3H3,(H,40,41)/b25-8+/t26-/m0/s1.

What are the key properties of 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 593.72 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 174245779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).