3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid

C89H113N17O8S2 — CID 159684613

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid (PubChem CID 159684613) has the molecular formula C89H113N17O8S2 and a molecular weight of 1613.13 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid
• PubChem CID: 159684613
• Molecular Formula: C89H113N17O8S2
• Molecular Weight: 1613.13 g/mol
• Exact Mass: 1611.84
• IUPAC Name: 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid
• SMILES: COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CC[C@@H](C)C2)c2csc(N3CCOCC3)n2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(N4CCCCC4)n3)CC2)c1OCCCC(=O)O
• InChI: InChI=1S/C31H36N6O2.C30H40N6O3S.C28H37N5O3S/c1-39-28-13-12-24-9-7-15-32-30(24)31(28)36-19-8-18-34(21-22-36)27(23-29(38)35-16-5-6-17-35)26-14-20-37(33-26)25-10-3-2-4-11-25;1-22-8-12-36(20-22)27(37)19-25(24-21-40-30(32-24)35-15-17-39-18-16-35)33-10-4-11-34(14-13-33)29-26(38-2)7-6-23-5-3-9-31-28(23)29;1-21-18-22-8-5-10-29-25(22)26(27(21)36-17-6-9-24(34)35)32-14-7-11-31(15-16-32)19-23-20-37-28(30-23)33-12-3-2-4-13-33/h2-4,7,9-15,20,27H,5-6,8,16-19,21-23H2,1H3;3,5-7,9,21-22,25H,4,8,10-20H2,1-2H3;5,8,10,18,20H,2-4,6-7,9,11-17,19H2,1H3,(H,34,35)/t;22-,25?;/m.1./s1
• InChIKey: MVQAEJFSCARUGI-CDGRGYOQSA-N
• XLogP: 13.69
• TPSA: 223.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.13
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid?

The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid (CID 159684613) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid.

What is the SMILES notation for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid?

The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CC[C@@H](C)C2)c2csc(N3CCOCC3)n2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(N4CCCCC4)n3)CC2)c1OCCCC(=O)O.

What is the InChIKey of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid?

The InChIKey is MVQAEJFSCARUGI-CDGRGYOQSA-N. The full InChI is InChI=1S/C31H36N6O2.C30H40N6O3S.C28H37N5O3S/c1-39-28-13-12-24-9-7-15-32-30(24)31(28)36-19-8-18-34(21-22-36)27(23-29(38)35-16-5-6-17-35)26-14-20-37(33-26)25-10-3-2-4-11-25;1-22-8-12-36(20-22)27(37)19-25(24-21-40-30(32-24)35-15-17-39-18-16-35)33-10-4-11-34(14-13-33)29-26(38-2)7-6-23-5-3-9-31-28(23)29;1-21-18-22-8-5-10-29-25(22)26(27(21)36-17-6-9-24(34)35)32-14-7-11-31(15-16-32)19-23-20-37-28(30-23)33-12-3-2-4-13-33/h2-4,7,9-15,20,27H,5-6,8,16-19,21-23H2,1H3;3,5-7,9,21-22,25H,4,8,10-20H2,1-2H3;5,8,10,18,20H,2-4,6-7,9,11-17,19H2,1H3,(H,34,35)/t;22-,25?;/m.1./s1.

What are the key properties of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid?

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid has a molecular weight of 1613.13 g/mol, XLogP of 13.69, 23 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-1-[(3R)-3-methylpyrrolidin-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one;4-[6-methyl-8-[4-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoic acid is sourced from PubChem (CID 159684613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).