5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one

C37H47N5O5S — CID 70665516

About 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 70665516) has the molecular formula C37H47N5O5S and a molecular weight of 673.88 g/mol. Its IUPAC name is 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 70665516
• Molecular Formula: C37H47N5O5S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.33
• IUPAC Name: 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: CO[C@@H](CNCc1cc(C)c(OCCN2CCC3(CCCN(C(=O)c4csc(C)n4)C3)CC2)cc1C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C37H47N5O5S/c1-24-19-32(25(2)18-27(24)20-38-21-33(46-4)28-6-8-31(43)35-29(28)7-9-34(44)40-35)47-17-16-41-14-11-37(12-15-41)10-5-13-42(23-37)36(45)30-22-48-26(3)39-30/h6-9,18-19,22,33,38,43H,5,10-17,20-21,23H2,1-4H3,(H,40,44)/t33-/m0/s1
• InChIKey: YIAOVOPITXQRMU-XIFFEERXSA-N
• XLogP: 5.49
• TPSA: 120.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 70665516) is 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one is CO[C@@H](CNCc1cc(C)c(OCCN2CCC3(CCCN(C(=O)c4csc(C)n4)C3)CC2)cc1C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one?

The InChIKey is YIAOVOPITXQRMU-XIFFEERXSA-N. The full InChI is InChI=1S/C37H47N5O5S/c1-24-19-32(25(2)18-27(24)20-38-21-33(46-4)28-6-8-31(43)35-29(28)7-9-34(44)40-35)47-17-16-41-14-11-37(12-15-41)10-5-13-42(23-37)36(45)30-22-48-26(3)39-30/h6-9,18-19,22,33,38,43H,5,10-17,20-21,23H2,1-4H3,(H,40,44)/t33-/m0/s1.

What are the key properties of 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one?

5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 673.88 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[2,5-dimethyl-4-[2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-methoxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 70665516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).