4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C27H23ClN6O3 — CID 155756908

About 4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756908) has the molecular formula C27H23ClN6O3 and a molecular weight of 514.97 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-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-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 155756908
• Molecular Formula: C27H23ClN6O3
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.15
• IUPAC Name: 4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• SMILES: CO/N=C(/C)c1cccc2c(Cl)c([C@H](C)Nc3ncnc4[nH]ccc(=O)c34)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C27H23ClN6O3/c1-15(33-37-3)18-10-7-11-19-21(18)27(36)34(17-8-5-4-6-9-17)24(23(19)28)16(2)32-26-22-20(35)12-13-29-25(22)30-14-31-26/h4-14,16H,1-3H3,(H2,29,30,31,32,35)/b33-15-/t16-/m0/s1
• InChIKey: UXVLOJGXKVRBMD-DCCANVBRSA-N
• XLogP: 4.82
• TPSA: 114.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-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-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756908) is 4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-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-[(Z)-N-methoxy-C-methylcarbonimidoyl]-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-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is CO/N=C(/C)c1cccc2c(Cl)c([C@H](C)Nc3ncnc4[nH]ccc(=O)c34)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

The InChIKey is UXVLOJGXKVRBMD-DCCANVBRSA-N. The full InChI is InChI=1S/C27H23ClN6O3/c1-15(33-37-3)18-10-7-11-19-21(18)27(36)34(17-8-5-4-6-9-17)24(23(19)28)16(2)32-26-22-20(35)12-13-29-25(22)30-14-31-26/h4-14,16H,1-3H3,(H2,29,30,31,32,35)/b33-15-/t16-/m0/s1.

What are the key properties of 4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 514.97 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-[4-chloro-8-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).