1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid

C47H57ClN4O6 — CID 177250312

About 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 177250312) has the molecular formula C47H57ClN4O6 and a molecular weight of 809.45 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 177250312
• Molecular Formula: C47H57ClN4O6
• Molecular Weight: 809.45 g/mol
• Exact Mass: 808.40
• IUPAC Name: 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCC(CN(C)Cc1ccc(=O)n(C)c1)CO3
• InChI: InChI=1S/C47H57ClN4O6/c1-30(27-56-40-13-18-49-39-10-5-7-31(2)44(39)40)19-35-20-34-21-41-42(58-29-33(28-57-41)25-51(3)24-32-11-12-43(53)52(4)26-32)23-38(34)46(35)14-16-47(17-15-46,45(54)55)50-37-9-6-8-36(48)22-37/h6,8-9,11-13,18,21-23,26,30-31,33,35,50H,5,7,10,14-17,19-20,24-25,27-29H2,1-4H3,(H,54,55)/t30-,31-,33?,35?,46?,47?/m1/s1
• InChIKey: SAJHZVRGTMKCCF-YEJCOBNYSA-N
• XLogP: 8.42
• TPSA: 115.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.45
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (CID 177250312) is 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCC(CN(C)Cc1ccc(=O)n(C)c1)CO3.

What is the InChIKey of 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is SAJHZVRGTMKCCF-YEJCOBNYSA-N. The full InChI is InChI=1S/C47H57ClN4O6/c1-30(27-56-40-13-18-49-39-10-5-7-31(2)44(39)40)19-35-20-34-21-41-42(58-29-33(28-57-41)25-51(3)24-32-11-12-43(53)52(4)26-32)23-38(34)46(35)14-16-47(17-15-46,45(54)55)50-37-9-6-8-36(48)22-37/h6,8-9,11-13,18,21-23,26,30-31,33,35,50H,5,7,10,14-17,19-20,24-25,27-29H2,1-4H3,(H,54,55)/t30-,31-,33?,35?,46?,47?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid?

1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 809.45 g/mol, XLogP of 8.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-3-[[methyl-[(1-methyl-6-oxo-3-pyridinyl)methyl]amino]methyl]-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 177250312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).