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

C31H22ClN5O4 — CID 155756671

IUPAC4-[[(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
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc4c(c3)OCO4)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H22ClN5O4/c1-17(36-30-26-22(38)12-13-33-29(26)34-15-35-30)28-27(32)21-9-5-8-20(18-10-11-23-24(14-18)41-16-40-23)25(21)31(39)37(28)19-6-3-2-4-7-19/h2-15,17H,16H2,1H3,(H2,33,34,35,36,38)/t17-/m0/s1
InChIKeyCCWCJBFKTKYOER-KRWDZBQOSA-N
MW564.00 g/mol
LogP5.84
Rot. Bonds5

About 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

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 (PubChem CID 155756671) has the molecular formula C31H22ClN5O4 and a molecular weight of 564.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID155756671
Molecular FormulaC31H22ClN5O4
Molecular Weight564.00 g/mol
Exact Mass563.14
IUPAC Name4-[[(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
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc4c(c3)OCO4)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H22ClN5O4/c1-17(36-30-26-22(38)12-13-33-29(26)34-15-35-30)28-27(32)21-9-5-8-20(18-10-11-23-24(14-18)41-16-40-23)25(21)31(39)37(28)19-6-3-2-4-7-19/h2-15,17H,16H2,1H3,(H2,33,34,35,36,38)/t17-/m0/s1
InChIKeyCCWCJBFKTKYOER-KRWDZBQOSA-N
XLogP5.84
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.00
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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-[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
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-(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-[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-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-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-[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-(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-(1,3-benzodioxol-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-(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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc4c(c3)OCO4)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CCWCJBFKTKYOER-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H22ClN5O4/c1-17(36-30-26-22(38)12-13-33-29(26)34-15-35-30)28-27(32)21-9-5-8-20(18-10-11-23-24(14-18)41-16-40-23)25(21)31(39)37(28)19-6-3-2-4-7-19/h2-15,17H,16H2,1H3,(H2,33,34,35,36,38)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 564.00 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155756671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).