(8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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

C44H56ClN3O5 — CID 170714567

About (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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

(8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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 170714567) has the molecular formula C44H56ClN3O5 and a molecular weight of 742.40 g/mol. Its IUPAC name is (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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: (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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: 170714567
• Molecular Formula: C44H56ClN3O5
• Molecular Weight: 742.40 g/mol
• Exact Mass: 741.39
• IUPAC Name: (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCC(CN(C)C1(C)CC1)CO3
• InChI: InChI=1S/C44H56ClN3O5/c1-28(25-51-37-11-18-46-36-10-5-7-29(2)40(36)37)19-32-20-31-21-38-39(53-27-30(26-52-38)24-48(4)42(3)12-13-42)23-35(31)43(32)14-16-44(17-15-43,41(49)50)47-34-9-6-8-33(45)22-34/h6,8-9,11,18,21-23,28-30,32,47H,5,7,10,12-17,19-20,24-27H2,1-4H3,(H,49,50)/t28-,29-,30?,32+,43?,44?/m1/s1
• InChIKey: YETSZBLWLYKCMX-WWVDGYQDSA-N
• XLogP: 9.07
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.40
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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 (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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 170714567) is (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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 (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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 (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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)C[C@H]1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCC(CN(C)C1(C)CC1)CO3.

What is the InChIKey of (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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 YETSZBLWLYKCMX-WWVDGYQDSA-N. The full InChI is InChI=1S/C44H56ClN3O5/c1-28(25-51-37-11-18-46-36-10-5-7-29(2)40(36)37)19-32-20-31-21-38-39(53-27-30(26-52-38)24-48(4)42(3)12-13-42)23-35(31)43(32)14-16-44(17-15-43,41(49)50)47-34-9-6-8-33(45)22-34/h6,8-9,11,18,21-23,28-30,32,47H,5,7,10,12-17,19-20,24-27H2,1-4H3,(H,49,50)/t28-,29-,30?,32+,43?,44?/m1/s1.

What are the key properties of (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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?

(8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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 742.40 g/mol, XLogP of 9.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-1'-(3-chloroanilino)-3-[[methyl-(1-methylcyclopropyl)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 170714567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).