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

C31H24N6O3 — CID 155756874

IUPAC4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1cc2cccc(-c3ccc(C(N)=O)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H24N6O3/c1-18(36-30-27-25(38)14-15-33-29(27)34-17-35-30)24-16-21-6-5-9-23(19-10-12-20(13-11-19)28(32)39)26(21)31(40)37(24)22-7-3-2-4-8-22/h2-18H,1H3,(H2,32,39)(H2,33,34,35,36,38)/t18-/m0/s1
InChIKeyQGURAPXDSMJMSP-SFHVURJKSA-N
MW528.57 g/mol
LogP4.56
Rot. Bonds6

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

4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide (PubChem CID 155756874) has the molecular formula C31H24N6O3 and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide.

Molecular Properties

Compound Name4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide
PubChem CID155756874
Molecular FormulaC31H24N6O3
Molecular Weight528.57 g/mol
Exact Mass528.19
IUPAC Name4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1cc2cccc(-c3ccc(C(N)=O)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H24N6O3/c1-18(36-30-27-25(38)14-15-33-29(27)34-17-35-30)24-16-21-6-5-9-23(19-10-12-20(13-11-19)28(32)39)26(21)31(40)37(24)22-7-3-2-4-8-22/h2-18H,1H3,(H2,32,39)(H2,33,34,35,36,38)/t18-/m0/s1
InChIKeyQGURAPXDSMJMSP-SFHVURJKSA-N
XLogP4.56
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 144620577
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
4-[1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 123438734
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
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-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756817
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 118165975
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide?
The IUPAC name of 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide (CID 155756874) is 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide.
What is the SMILES notation for 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide?
The canonical SMILES for 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1cc2cccc(-c3ccc(C(N)=O)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide?
The InChIKey is QGURAPXDSMJMSP-SFHVURJKSA-N. The full InChI is InChI=1S/C31H24N6O3/c1-18(36-30-27-25(38)14-15-33-29(27)34-17-35-30)24-16-21-6-5-9-23(19-10-12-20(13-11-19)28(32)39)26(21)31(40)37(24)22-7-3-2-4-8-22/h2-18H,1H3,(H2,32,39)(H2,33,34,35,36,38)/t18-/m0/s1.
What are the key properties of 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide?
4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide has a molecular weight of 528.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide is sourced from PubChem (CID 155756874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).