(3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid

C42H52ClN3O6 — CID 170713741

About (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid

(3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 170713741) has the molecular formula C42H52ClN3O6 and a molecular weight of 730.35 g/mol. Its IUPAC name is (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 170713741
• Molecular Formula: C42H52ClN3O6
• Molecular Weight: 730.35 g/mol
• Exact Mass: 729.35
• IUPAC Name: (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
• SMILES: COC1CN(C[C@@H]2COc3cc4c(cc3O2)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)[C@@H](C[C@@H](C)COc2ccnc3c2[C@H](C)CCC3)C4)C1
• InChI: InChI=1S/C42H52ClN3O6/c1-26(24-50-36-10-15-44-35-9-4-6-27(2)39(35)36)16-29-17-28-18-37-38(52-33(25-51-37)23-46-21-32(22-46)49-3)20-34(28)41(29)11-13-42(14-12-41,40(47)48)45-31-8-5-7-30(43)19-31/h5,7-8,10,15,18-20,26-27,29,32-33,45H,4,6,9,11-14,16-17,21-25H2,1-3H3,(H,47,48)/t26-,27-,29+,33-,41?,42?/m1/s1
• InChIKey: ZYEFNALJPMHXEB-WXIRHNJPSA-N
• XLogP: 7.67
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.35
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid (CID 170713741) is (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid is COC1CN(C[C@@H]2COc3cc4c(cc3O2)C2(CCC(Nc3cccc(Cl)c3)(C(=O)O)CC2)[C@@H](C[C@@H](C)COc2ccnc3c2[C@H](C)CCC3)C4)C1.

What is the InChIKey of (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is ZYEFNALJPMHXEB-WXIRHNJPSA-N. The full InChI is InChI=1S/C42H52ClN3O6/c1-26(24-50-36-10-15-44-35-9-4-6-27(2)39(35)36)16-29-17-28-18-37-38(52-33(25-51-37)23-46-21-32(22-46)49-3)20-34(28)41(29)11-13-42(14-12-41,40(47)48)45-31-8-5-7-30(43)19-31/h5,7-8,10,15,18-20,26-27,29,32-33,45H,4,6,9,11-14,16-17,21-25H2,1-3H3,(H,47,48)/t26-,27-,29+,33-,41?,42?/m1/s1.

What are the key properties of (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid?

(3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 730.35 g/mol, XLogP of 7.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S)-1'-(3-chloroanilino)-3-[(3-methoxyazetidin-1-yl)methyl]-7-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[2,3,7,8-tetrahydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 170713741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).