3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride

C28H33Cl3N2O4 — CID 24950233

About 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride (PubChem CID 24950233) has the molecular formula C28H33Cl3N2O4 and a molecular weight of 567.94 g/mol. Its IUPAC name is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride
• PubChem CID: 24950233
• Molecular Formula: C28H33Cl3N2O4
• Molecular Weight: 567.94 g/mol
• Exact Mass: 566.15
• IUPAC Name: 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride
• SMILES: CCCNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1.Cl.Cl
• InChI: InChI=1S/C28H31ClN2O4.2ClH/c1-2-10-30-24-13-21(28(33)34)15-26(16-24)35-25-9-7-18-6-8-23(12-20(18)14-25)31-17-27(32)19-4-3-5-22(29)11-19;;/h3-5,7,9,11,13-16,23,27,30-32H,2,6,8,10,12,17H2,1H3,(H,33,34);2*1H/t23-,27-;;/m0../s1
• InChIKey: CWODHTJDVHQRBQ-NGDIEAGRSA-N
• XLogP: 6.68
• TPSA: 90.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.94
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride?

The IUPAC name of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride (CID 24950233) is 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride.

What is the SMILES notation for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride?

The canonical SMILES for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride is CCCNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1.Cl.Cl.

What is the InChIKey of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride?

The InChIKey is CWODHTJDVHQRBQ-NGDIEAGRSA-N. The full InChI is InChI=1S/C28H31ClN2O4.2ClH/c1-2-10-30-24-13-21(28(33)34)15-26(16-24)35-25-9-7-18-6-8-23(12-20(18)14-25)31-17-27(32)19-4-3-5-22(29)11-19;;/h3-5,7,9,11,13-16,23,27,30-32H,2,6,8,10,12,17H2,1H3,(H,33,34);2*1H/t23-,27-;;/m0../s1.

What are the key properties of 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride?

3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride has a molecular weight of 567.94 g/mol, XLogP of 6.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-5-(propylamino)benzoic acid;dihydrochloride is sourced from PubChem (CID 24950233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).