3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid

C25H29NO2 — CID 70827421

About 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid

3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 70827421) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid
• PubChem CID: 70827421
• Molecular Formula: C25H29NO2
• Molecular Weight: 375.51 g/mol
• Exact Mass: 375.22
• IUPAC Name: 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid
• SMILES: C[C@@H](N[C@@H]1CCC[C@H](C2C=C(C(=O)O)C=CC2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C25H29NO2/c1-17(23-14-6-8-18-7-2-3-13-24(18)23)26-22-12-5-10-20(16-22)19-9-4-11-21(15-19)25(27)28/h2-4,6-8,11,13-15,17,19-20,22,26H,5,9-10,12,16H2,1H3,(H,27,28)/t17-,19?,20+,22-/m1/s1
• InChIKey: IIOJNZGLKLMBCM-FTNJLOLWSA-N
• XLogP: 5.64
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid?

The IUPAC name of 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 70827421) is 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid.

What is the SMILES notation for 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid?

The canonical SMILES for 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid is C[C@@H](N[C@@H]1CCC[C@H](C2C=C(C(=O)O)C=CC2)C1)c1cccc2ccccc12.

What is the InChIKey of 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid?

The InChIKey is IIOJNZGLKLMBCM-FTNJLOLWSA-N. The full InChI is InChI=1S/C25H29NO2/c1-17(23-14-6-8-18-7-2-3-13-24(18)23)26-22-12-5-10-20(16-22)19-9-4-11-21(15-19)25(27)28/h2-4,6-8,11,13-15,17,19-20,22,26H,5,9-10,12,16H2,1H3,(H,27,28)/t17-,19?,20+,22-/m1/s1.

What are the key properties of 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid?

3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 375.51 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 70827421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).