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

C39H48ClN3O4 — CID 177250357

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

1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 177250357) has the molecular formula C39H48ClN3O4 and a molecular weight of 658.28 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 177250357
• Molecular Formula: C39H48ClN3O4
• Molecular Weight: 658.28 g/mol
• Exact Mass: 657.33
• IUPAC Name: 1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid
• SMILES: C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCCCN3C
• InChI: InChI=1S/C39H48ClN3O4/c1-25(24-47-34-11-16-41-32-10-4-7-26(2)36(32)34)19-28-20-27-21-33-35(46-18-6-17-43(33)3)23-31(27)38(28)12-14-39(15-13-38,37(44)45)42-30-9-5-8-29(40)22-30/h5,8-9,11,16,21-23,25-26,28,42H,4,6-7,10,12-15,17-20,24H2,1-3H3,(H,44,45)/t25-,26-,28?,38?,39?/m1/s1
• InChIKey: NTGJTNJJYOBKBH-JZUINQRVSA-N
• XLogP: 8.42
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.28
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid (CID 177250357) is 1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid.

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

The canonical SMILES for 1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid is C[C@@H](COc1ccnc2c1[C@H](C)CCC2)CC1Cc2cc3c(cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)O)CC2)OCCCN3C.

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

The InChIKey is NTGJTNJJYOBKBH-JZUINQRVSA-N. The full InChI is InChI=1S/C39H48ClN3O4/c1-25(24-47-34-11-16-41-32-10-4-7-26(2)36(32)34)19-28-20-27-21-33-35(46-18-6-17-43(33)3)23-31(27)38(28)12-14-39(15-13-38,37(44)45)42-30-9-5-8-29(40)22-30/h5,8-9,11,16,21-23,25-26,28,42H,4,6-7,10,12-15,17-20,24H2,1-3H3,(H,44,45)/t25-,26-,28?,38?,39?/m1/s1.

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

1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 658.28 g/mol, XLogP of 8.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-methyl-8-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[3,4,7,8-tetrahydro-2H-cyclopenta[h][1,5]benzoxazepine-9,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 177250357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).