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

C30H20ClN7O3 — CID 155756844

IUPAC4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-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(-c3ccc4nonc4c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H20ClN7O3/c1-16(35-29-25-23(39)12-13-32-28(25)33-15-34-29)27-26(31)20-9-5-8-19(17-10-11-21-22(14-17)37-41-36-21)24(20)30(40)38(27)18-6-3-2-4-7-18/h2-16H,1H3,(H2,32,33,34,35,39)/t16-/m0/s1
InChIKeyXEUKGJAZEOCOFA-INIZCTEOSA-N
MW561.99 g/mol
LogP5.65
Rot. Bonds5

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

4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756844) has the molecular formula C30H20ClN7O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID155756844
Molecular FormulaC30H20ClN7O3
Molecular Weight561.99 g/mol
Exact Mass561.13
IUPAC Name4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-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(-c3ccc4nonc4c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H20ClN7O3/c1-16(35-29-25-23(39)12-13-32-28(25)33-15-34-29)27-26(31)20-9-5-8-19(17-10-11-21-22(14-17)37-41-36-21)24(20)30(40)38(27)18-6-3-2-4-7-18/h2-16H,1H3,(H2,32,33,34,35,39)/t16-/m0/s1
InChIKeyXEUKGJAZEOCOFA-INIZCTEOSA-N
XLogP5.65
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one with MolForge

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Related Compounds

4-[[(1S)-1-[8-(1,3-benzodioxol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756671
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
4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756817
4-[[(1S)-1-[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756888
4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756693
4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756788
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756767
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756653
4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756926
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756761
4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756565
4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one
CID 157297658

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756844) is 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-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-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-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(-c3ccc4nonc4c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is XEUKGJAZEOCOFA-INIZCTEOSA-N. The full InChI is InChI=1S/C30H20ClN7O3/c1-16(35-29-25-23(39)12-13-32-28(25)33-15-34-29)27-26(31)20-9-5-8-19(17-10-11-21-22(14-17)37-41-36-21)24(20)30(40)38(27)18-6-3-2-4-7-18/h2-16H,1H3,(H2,32,33,34,35,39)/t16-/m0/s1.
What are the key properties of 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 561.99 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).