3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid

C31H35N5O3 — CID 123293614

About 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid

3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 123293614) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid
• PubChem CID: 123293614
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid
• SMILES: O=C(O)C1C=C(CN2CN(c3ccccc3)C3(CCN(CCCn4ncc5ccccc54)CC3)C2=O)C=CC1
• InChI: InChI=1S/C31H35N5O3/c37-29(38)25-10-6-8-24(20-25)22-34-23-35(27-11-2-1-3-12-27)31(30(34)39)14-18-33(19-15-31)16-7-17-36-28-13-5-4-9-26(28)21-32-36/h1-6,8-9,11-13,20-21,25H,7,10,14-19,22-23H2,(H,37,38)
• InChIKey: UKPIRQHFRGMAMX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid?

The IUPAC name of 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 123293614) is 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid.

What is the SMILES notation for 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid?

The canonical SMILES for 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(CN2CN(c3ccccc3)C3(CCN(CCCn4ncc5ccccc54)CC3)C2=O)C=CC1.

What is the InChIKey of 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid?

The InChIKey is UKPIRQHFRGMAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c37-29(38)25-10-6-8-24(20-25)22-34-23-35(27-11-2-1-3-12-27)31(30(34)39)14-18-33(19-15-31)16-7-17-36-28-13-5-4-9-26(28)21-32-36/h1-6,8-9,11-13,20-21,25H,7,10,14-19,22-23H2,(H,37,38).

What are the key properties of 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid?

3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-(3-indazol-1-ylpropyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 123293614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).