1'-(3-chloroanilino)-3-(diethylaminomethyl)-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

C43H56ClN3O5 — CID 177250048

About 1'-(3-chloroanilino)-3-(diethylaminomethyl)-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-(diethylaminomethyl)-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 177250048) has the molecular formula C43H56ClN3O5 and a molecular weight of 730.39 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-3-(diethylaminomethyl)-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-(diethylaminomethyl)-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: 177250048
• Molecular Formula: C43H56ClN3O5
• Molecular Weight: 730.39 g/mol
• Exact Mass: 729.39
• IUPAC Name: 1'-(3-chloroanilino)-3-(diethylaminomethyl)-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: CCN(CC)CC1COc2cc3c(cc2OC1)C1(CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C3
• InChI: InChI=1S/C43H56ClN3O5/c1-5-47(6-2)24-30-26-51-38-21-31-20-32(19-28(3)25-50-37-13-18-45-36-12-7-9-29(4)40(36)37)42(35(31)23-39(38)52-27-30)14-16-43(17-15-42,41(48)49)46-34-11-8-10-33(44)22-34/h8,10-11,13,18,21-23,28-30,32,46H,5-7,9,12,14-17,19-20,24-27H2,1-4H3,(H,48,49)/t28-,29-,30?,32?,42?,43?/m1/s1
• InChIKey: VXPLASVDZMGVDJ-NOKGVOSHSA-N
• XLogP: 8.93
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.39
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-3-(diethylaminomethyl)-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-(diethylaminomethyl)-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 177250048) is 1'-(3-chloroanilino)-3-(diethylaminomethyl)-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-(diethylaminomethyl)-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-(diethylaminomethyl)-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 CCN(CC)CC1COc2cc3c(cc2OC1)C1(CCC(Nc2cccc(Cl)c2)(C(=O)O)CC1)C(C[C@@H](C)COc1ccnc2c1[C@H](C)CCC2)C3.

What is the InChIKey of 1'-(3-chloroanilino)-3-(diethylaminomethyl)-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 VXPLASVDZMGVDJ-NOKGVOSHSA-N. The full InChI is InChI=1S/C43H56ClN3O5/c1-5-47(6-2)24-30-26-51-38-21-31-20-32(19-28(3)25-50-37-13-18-45-36-12-7-9-29(4)40(36)37)42(35(31)23-39(38)52-27-30)14-16-43(17-15-42,41(48)49)46-34-11-8-10-33(44)22-34/h8,10-11,13,18,21-23,28-30,32,46H,5-7,9,12,14-17,19-20,24-27H2,1-4H3,(H,48,49)/t28-,29-,30?,32?,42?,43?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-3-(diethylaminomethyl)-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-(diethylaminomethyl)-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 730.39 g/mol, XLogP of 8.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-3-(diethylaminomethyl)-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 177250048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).