4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C32H24ClN5O4 — CID 155756724

About 4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756724) has the molecular formula C32H24ClN5O4 and a molecular weight of 578.03 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 155756724
• Molecular Formula: C32H24ClN5O4
• Molecular Weight: 578.03 g/mol
• Exact Mass: 577.15
• IUPAC Name: 4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(-c3ccc4c(c3)OCCO4)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H24ClN5O4/c1-18(37-31-27-23(39)12-13-34-30(27)35-17-36-31)29-28(33)22-9-5-8-21(19-10-11-24-25(16-19)42-15-14-41-24)26(22)32(40)38(29)20-6-3-2-4-7-20/h2-13,16-18H,14-15H2,1H3,(H2,34,35,36,37,39)/t18-/m0/s1
• InChIKey: OGIYPRGAXMDYHR-SFHVURJKSA-N
• XLogP: 5.89
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.03
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756724) is 4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-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(-c3ccc4c(c3)OCCO4)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

The InChIKey is OGIYPRGAXMDYHR-SFHVURJKSA-N. The full InChI is InChI=1S/C32H24ClN5O4/c1-18(37-31-27-23(39)12-13-34-30(27)35-17-36-31)29-28(33)22-9-5-8-21(19-10-11-24-25(16-19)42-15-14-41-24)26(22)32(40)38(29)20-6-3-2-4-7-20/h2-13,16-18H,14-15H2,1H3,(H2,34,35,36,37,39)/t18-/m0/s1.

What are the key properties of 4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?

4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 578.03 g/mol, XLogP of 5.89, 5 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).