1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

C50H57ClN6O5 — CID 177250066

About 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid

1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (PubChem CID 177250066) has the molecular formula C50H57ClN6O5 and a molecular weight of 857.50 g/mol. Its IUPAC name is 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• PubChem CID: 177250066
• Molecular Formula: C50H57ClN6O5
• Molecular Weight: 857.50 g/mol
• Exact Mass: 856.41
• IUPAC Name: 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
• SMILES: COc1ccccc1-c1nccc(CNCC(=O)NCc2ccc3c(c2)C2(CCC(Nc4cccc(Cl)c4)(C(=O)O)CC2)C(C[C@@H](C)COc2ccnc4c2[C@H](C)CCC4)C3)n1
• InChI: InChI=1S/C50H57ClN6O5/c1-32(31-62-44-17-23-53-42-12-6-8-33(2)46(42)44)24-36-26-35-15-14-34(25-41(35)49(36)18-20-50(21-19-49,48(59)60)57-38-10-7-9-37(51)27-38)28-55-45(58)30-52-29-39-16-22-54-47(56-39)40-11-4-5-13-43(40)61-3/h4-5,7,9-11,13-17,22-23,25,27,32-33,36,52,57H,6,8,12,18-21,24,26,28-31H2,1-3H3,(H,55,58)(H,59,60)/t32-,33-,36?,49?,50?/m1/s1
• InChIKey: CQLLHRMDIQUBJI-JHIKTJGTSA-N
• XLogP: 9.07
• TPSA: 147.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.50
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The IUPAC name of 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid (CID 177250066) is 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid.

What is the SMILES notation for 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The canonical SMILES for 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is COc1ccccc1-c1nccc(CNCC(=O)NCc2ccc3c(c2)C2(CCC(Nc4cccc(Cl)c4)(C(=O)O)CC2)C(C[C@@H](C)COc2ccnc4c2[C@H](C)CCC4)C3)n1.

What is the InChIKey of 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

The InChIKey is CQLLHRMDIQUBJI-JHIKTJGTSA-N. The full InChI is InChI=1S/C50H57ClN6O5/c1-32(31-62-44-17-23-53-42-12-6-8-33(2)46(42)44)24-36-26-35-15-14-34(25-41(35)49(36)18-20-50(21-19-49,48(59)60)57-38-10-7-9-37(51)27-38)28-55-45(58)30-52-29-39-16-22-54-47(56-39)40-11-4-5-13-43(40)61-3/h4-5,7,9-11,13-17,22-23,25,27,32-33,36,52,57H,6,8,12,18-21,24,26,28-31H2,1-3H3,(H,55,58)(H,59,60)/t32-,33-,36?,49?,50?/m1/s1.

What are the key properties of 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid?

1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid has a molecular weight of 857.50 g/mol, XLogP of 9.07, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-chloroanilino)-5-[[[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methylamino]acetyl]amino]methyl]-2-[(2R)-2-methyl-3-[[(5R)-5-methyl-5,6,7,8-tetrahydroquinolin-4-yl]oxy]propyl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid is sourced from PubChem (CID 177250066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).