4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid

C32H35N3O4 — CID 167249196

About 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 167249196) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 167249196
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CC#Cc1ccc(C(=O)NC2CCC(C(=O)O)CC2)c2c1cnn2C(C)c1ccc(C23COC(C)(C2)C3)cc1
• InChI: InChI=1S/C32H35N3O4/c1-4-5-22-10-15-26(29(36)34-25-13-8-23(9-14-25)30(37)38)28-27(22)16-33-35(28)20(2)21-6-11-24(12-7-21)32-17-31(3,18-32)39-19-32/h6-7,10-12,15-16,20,23,25H,8-9,13-14,17-19H2,1-3H3,(H,34,36)(H,37,38)
• InChIKey: YVJRUAQWLUOBHA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 167249196) is 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid is CC#Cc1ccc(C(=O)NC2CCC(C(=O)O)CC2)c2c1cnn2C(C)c1ccc(C23COC(C)(C2)C3)cc1.

What is the InChIKey of 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is YVJRUAQWLUOBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-4-5-22-10-15-26(29(36)34-25-13-8-23(9-14-25)30(37)38)28-27(22)16-33-35(28)20(2)21-6-11-24(12-7-21)32-17-31(3,18-32)39-19-32/h6-7,10-12,15-16,20,23,25H,8-9,13-14,17-19H2,1-3H3,(H,34,36)(H,37,38).

What are the key properties of 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid?

4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-[4-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)phenyl]ethyl]-4-prop-1-ynylindazole-7-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167249196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).