4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C30H30ClN5O4 — CID 155756842

About 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756842) has the molecular formula C30H30ClN5O4 and a molecular weight of 560.05 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 155756842
• Molecular Formula: C30H30ClN5O4
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.20
• IUPAC Name: 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• SMILES: C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(COCC(C)(C)CO)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H30ClN5O4/c1-18(35-28-24-22(38)12-13-32-27(24)33-17-34-28)26-25(31)21-11-7-8-19(14-40-16-30(2,3)15-37)23(21)29(39)36(26)20-9-5-4-6-10-20/h4-13,17-18,37H,14-16H2,1-3H3,(H2,32,33,34,35,38)/t18-/m0/s1
• InChIKey: WSYPNQNYUJVGLB-SFHVURJKSA-N
• XLogP: 4.98
• TPSA: 122.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

The IUPAC name of 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756842) is 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

The canonical SMILES for 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(COCC(C)(C)CO)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

The InChIKey is WSYPNQNYUJVGLB-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30ClN5O4/c1-18(35-28-24-22(38)12-13-32-27(24)33-17-34-28)26-25(31)21-11-7-8-19(14-40-16-30(2,3)15-37)23(21)29(39)36(26)20-9-5-4-6-10-20/h4-13,17-18,37H,14-16H2,1-3H3,(H2,32,33,34,35,38)/t18-/m0/s1.

What are the key properties of 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 560.05 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-[4-chloro-8-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).