(4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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

C42H49ClN4O5 — CID 170714220

About (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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

(4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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 170714220) has the molecular formula C42H49ClN4O5 and a molecular weight of 725.33 g/mol. Its IUPAC name is (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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: (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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: 170714220
• Molecular Formula: C42H49ClN4O5
• Molecular Weight: 725.33 g/mol
• Exact Mass: 724.34
• IUPAC Name: (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)O[C@H](Cn1ccnc1)CCO3
• InChI: InChI=1S/C42H49ClN4O5/c1-27(25-51-36-9-15-45-35-8-3-5-28(2)39(35)36)19-30-20-29-21-37-38(52-33(10-18-50-37)24-47-17-16-44-26-47)23-34(29)41(30)11-13-42(14-12-41,40(48)49)46-32-7-4-6-31(43)22-32/h4,6-7,9,15-17,21-23,26-28,30,33,46H,3,5,8,10-14,18-20,24-25H2,1-2H3,(H,48,49)/t27-,28-,30+,33+,41?,42?/m1/s1
• InChIKey: BBLRZCGPHVKFAT-JNVQXMGMSA-N
• XLogP: 8.63
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.33
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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 (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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 170714220) is (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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 (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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 (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)O[C@H](Cn1ccnc1)CCO3.

What is the InChIKey of (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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 BBLRZCGPHVKFAT-JNVQXMGMSA-N. The full InChI is InChI=1S/C42H49ClN4O5/c1-27(25-51-36-9-15-45-35-8-3-5-28(2)39(35)36)19-30-20-29-21-37-38(52-33(10-18-50-37)24-47-17-16-44-26-47)23-34(29)41(30)11-13-42(14-12-41,40(48)49)46-32-7-4-6-31(43)22-32/h4,6-7,9,15-17,21-23,26-28,30,33,46H,3,5,8,10-14,18-20,24-25H2,1-2H3,(H,48,49)/t27-,28-,30+,33+,41?,42?/m1/s1.

What are the key properties of (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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?

(4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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 725.33 g/mol, XLogP of 8.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S)-1'-(3-chloroanilino)-4-(imidazol-1-ylmethyl)-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 170714220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).