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

C24H17Cl2N5O2 — CID 134427646

IUPAC4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H17Cl2N5O2/c1-13(30-23-19-17(32)10-11-27-22(19)28-12-29-23)21-20(26)15-8-5-9-16(25)18(15)24(33)31(21)14-6-3-2-4-7-14/h2-13H,1H3,(H2,27,28,29,30,32)/t13-/m0/s1
InChIKeyHIXUFHUKIOTXLJ-ZDUSSCGKSA-N
MW478.34 g/mol
LogP5.10
Rot. Bonds4

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

4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 134427646) has the molecular formula C24H17Cl2N5O2 and a molecular weight of 478.34 g/mol. Its IUPAC name is 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID134427646
Molecular FormulaC24H17Cl2N5O2
Molecular Weight478.34 g/mol
Exact Mass477.08
IUPAC Name4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H17Cl2N5O2/c1-13(30-23-19-17(32)10-11-27-22(19)28-12-29-23)21-20(26)15-8-5-9-16(25)18(15)24(33)31(21)14-6-3-2-4-7-14/h2-13H,1H3,(H2,27,28,29,30,32)/t13-/m0/s1
InChIKeyHIXUFHUKIOTXLJ-ZDUSSCGKSA-N
XLogP5.10
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 134427646) is 4-[[(1S)-1-(4,8-dichloro-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-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-(4,8-dichloro-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(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is HIXUFHUKIOTXLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H17Cl2N5O2/c1-13(30-23-19-17(32)10-11-27-22(19)28-12-29-23)21-20(26)15-8-5-9-16(25)18(15)24(33)31(21)14-6-3-2-4-7-14/h2-13H,1H3,(H2,27,28,29,30,32)/t13-/m0/s1.
What are the key properties of 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 478.34 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 134427646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).