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

C46H55ClN4O5 — CID 177250404

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

1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 177250404) has the molecular formula C46H55ClN4O5 and a molecular weight of 779.42 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]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)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 177250404
• Molecular Formula: C46H55ClN4O5
• Molecular Weight: 779.42 g/mol
• Exact Mass: 778.39
• IUPAC Name: 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]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)OC(CN(C)Cc1ccccn1)CCO3
• InChI: InChI=1S/C46H55ClN4O5/c1-30(29-55-40-13-20-49-39-12-6-8-31(2)43(39)40)22-33-23-32-24-41-42(56-37(14-21-54-41)28-51(3)27-36-10-4-5-19-48-36)26-38(32)45(33)15-17-46(18-16-45,44(52)53)50-35-11-7-9-34(47)25-35/h4-5,7,9-11,13,19-20,24-26,30-31,33,37,50H,6,8,12,14-18,21-23,27-29H2,1-3H3,(H,52,53)/t30-,31-,33?,37?,45?,46?/m1/s1
• InChIKey: KATOQKJHUHFPTG-BGLBSWOBSA-N
• XLogP: 9.26
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.42
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]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)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid (CID 177250404) is 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]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)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]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)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]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)OC(CN(C)Cc1ccccn1)CCO3.

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

The InChIKey is KATOQKJHUHFPTG-BGLBSWOBSA-N. The full InChI is InChI=1S/C46H55ClN4O5/c1-30(29-55-40-13-20-49-39-12-6-8-31(2)43(39)40)22-33-23-32-24-41-42(56-37(14-21-54-41)28-51(3)27-36-10-4-5-19-48-36)26-38(32)45(33)15-17-46(18-16-45,44(52)53)50-35-11-7-9-34(47)25-35/h4-5,7,9-11,13,19-20,24-26,30-31,33,37,50H,6,8,12,14-18,21-23,27-29H2,1-3H3,(H,52,53)/t30-,31-,33?,37?,45?,46?/m1/s1.

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

1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 779.42 g/mol, XLogP of 9.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]spiro[3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 177250404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).