(3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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

C42H52ClN3O7S — CID 170714683

About (3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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-[(1,1-dioxo-1,4-thiazinan-4-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 170714683) has the molecular formula C42H52ClN3O7S and a molecular weight of 778.41 g/mol. Its IUPAC name is (3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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-[(1,1-dioxo-1,4-thiazinan-4-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: 170714683
• Molecular Formula: C42H52ClN3O7S
• Molecular Weight: 778.41 g/mol
• Exact Mass: 777.32
• IUPAC Name: (3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)O[C@H](CN1CCS(=O)(=O)CC1)CO3
• InChI: InChI=1S/C42H52ClN3O7S/c1-27(25-51-36-9-14-44-35-8-3-5-28(2)39(35)36)19-30-20-29-21-37-38(53-33(26-52-37)24-46-15-17-54(49,50)18-16-46)23-34(29)41(30)10-12-42(13-11-41,40(47)48)45-32-7-4-6-31(43)22-32/h4,6-7,9,14,21-23,27-28,30,33,45H,3,5,8,10-13,15-20,24-26H2,1-2H3,(H,47,48)/t27-,28-,30+,33-,41?,42?/m1/s1
• InChIKey: FUBAULOOBJAZBK-OWYURRMQSA-N
• XLogP: 7.07
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.41
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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-[(1,1-dioxo-1,4-thiazinan-4-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 170714683) is (3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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-[(1,1-dioxo-1,4-thiazinan-4-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-[(1,1-dioxo-1,4-thiazinan-4-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 C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)O[C@H](CN1CCS(=O)(=O)CC1)CO3.

What is the InChIKey of (3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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 FUBAULOOBJAZBK-OWYURRMQSA-N. The full InChI is InChI=1S/C42H52ClN3O7S/c1-27(25-51-36-9-14-44-35-8-3-5-28(2)39(35)36)19-30-20-29-21-37-38(53-33(26-52-37)24-46-15-17-54(49,50)18-16-46)23-34(29)41(30)10-12-42(13-11-41,40(47)48)45-32-7-4-6-31(43)22-32/h4,6-7,9,14,21-23,27-28,30,33,45H,3,5,8,10-13,15-20,24-26H2,1-2H3,(H,47,48)/t27-,28-,30+,33-,41?,42?/m1/s1.

What are the key properties of (3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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-[(1,1-dioxo-1,4-thiazinan-4-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 778.41 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7S)-1'-(3-chloroanilino)-3-[(1,1-dioxo-1,4-thiazinan-4-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 170714683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).