1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid

C25H32N4O5 — CID 118093313

About 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid

1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid (PubChem CID 118093313) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid
• PubChem CID: 118093313
• Molecular Formula: C25H32N4O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.24
• IUPAC Name: 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid
• SMILES: CCC1CCCC(NC(=O)[C@@H]2C[C@@]3(CO)C[C@H]3N2C(=O)Cn2nc(C(=O)O)c3ccccc32)C1
• InChI: InChI=1S/C25H32N4O5/c1-2-15-6-5-7-16(10-15)26-23(32)19-11-25(14-30)12-20(25)29(19)21(31)13-28-18-9-4-3-8-17(18)22(27-28)24(33)34/h3-4,8-9,15-16,19-20,30H,2,5-7,10-14H2,1H3,(H,26,32)(H,33,34)/t15?,16?,19-,20+,25-/m0/s1
• InChIKey: DHADZEVIFSNSHS-UZWANIGYSA-N
• XLogP: 2.17
• TPSA: 124.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid?

The IUPAC name of 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid (CID 118093313) is 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid.

What is the SMILES notation for 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid?

The canonical SMILES for 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid is CCC1CCCC(NC(=O)[C@@H]2C[C@@]3(CO)C[C@H]3N2C(=O)Cn2nc(C(=O)O)c3ccccc32)C1.

What is the InChIKey of 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid?

The InChIKey is DHADZEVIFSNSHS-UZWANIGYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-2-15-6-5-7-16(10-15)26-23(32)19-11-25(14-30)12-20(25)29(19)21(31)13-28-18-9-4-3-8-17(18)22(27-28)24(33)34/h3-4,8-9,15-16,19-20,30H,2,5-7,10-14H2,1H3,(H,26,32)(H,33,34)/t15?,16?,19-,20+,25-/m0/s1.

What are the key properties of 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid?

1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S,5S)-3-[(3-ethylcyclohexyl)carbamoyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxylic acid is sourced from PubChem (CID 118093313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).