8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one

C85H68ClN15O4 — CID 160567069

IUPAC8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cncc(-c2cccc3cc([C@H](C)Cc4nccc5cccnc45)n(-c4ccccc4)c(=O)c23)c1.C[C@H](Nc1ccnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H26N4O2.C29H24N6O.C24H18ClN5O/c1-21(16-28-31-22(13-15-34-28)9-7-14-35-31)29-18-23-8-6-12-27(24-17-26(38-2)20-33-19-24)30(23)32(37)36(29)25-10-4-3-5-11-25;1-19(33-25-13-15-30-24-12-7-14-31-28(24)25)26-16-20-8-6-11-23(21-17-32-34(2)18-21)27(20)29(36)35(26)22-9-4-3-5-10-22;1-15(29-23-22-19(27-14-28-23)11-6-12-26-22)20-13-16-7-5-10-18(25)21(16)24(31)30(20)17-8-3-2-4-9-17/h3-15,17-21H,16H2,1-2H3;3-19H,1-2H3,(H,30,33);2-15H,1H3,(H,27,28,29)/t21-;19-;15-/m100/s1
InChIKeyRABGLBNOVXJSFC-QPZZVBDWSA-N
MW1399.03 g/mol
LogP17.01
Rot. Bonds15

About 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one

8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one (PubChem CID 160567069) has the molecular formula C85H68ClN15O4 and a molecular weight of 1399.03 g/mol. Its IUPAC name is 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
PubChem CID160567069
Molecular FormulaC85H68ClN15O4
Molecular Weight1399.03 g/mol
Exact Mass1397.53
IUPAC Name8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cncc(-c2cccc3cc([C@H](C)Cc4nccc5cccnc45)n(-c4ccccc4)c(=O)c23)c1.C[C@H](Nc1ccnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H26N4O2.C29H24N6O.C24H18ClN5O/c1-21(16-28-31-22(13-15-34-28)9-7-14-35-31)29-18-23-8-6-12-27(24-17-26(38-2)20-33-19-24)30(23)32(37)36(29)25-10-4-3-5-11-25;1-19(33-25-13-15-30-24-12-7-14-31-28(24)25)26-16-20-8-6-11-23(21-17-32-34(2)18-21)27(20)29(36)35(26)22-9-4-3-5-10-22;1-15(29-23-22-19(27-14-28-23)11-6-12-26-22)20-13-16-7-5-10-18(25)21(16)24(31)30(20)17-8-3-2-4-9-17/h3-15,17-21H,16H2,1-2H3;3-19H,1-2H3,(H,30,33);2-15H,1H3,(H,27,28,29)/t21-;19-;15-/m100/s1
InChIKeyRABGLBNOVXJSFC-QPZZVBDWSA-N
XLogP17.01
TPSA220.23 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.03
LogP ≤ 517.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

US10144734, Example 690
CID 134434947
US10144734, Example 697
CID 134434962
US10144734, Example 689
CID 134435584
US10144734, Example 694
CID 134435606
US10144734, Example 734
CID 134435700
US10144734, Example 686
CID 134436129
US10144734, Example 688
CID 134436136
US10144734, Example 691
CID 134436140
US10144734, Example 698
CID 134436147
US10144734, Example 699
CID 134436614
US10144734, Example 681
CID 134557403
8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 157133085

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one (CID 160567069) is 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one is COc1cncc(-c2cccc3cc([C@H](C)Cc4nccc5cccnc45)n(-c4ccccc4)c(=O)c23)c1.C[C@H](Nc1ccnc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is RABGLBNOVXJSFC-QPZZVBDWSA-N. The full InChI is InChI=1S/C32H26N4O2.C29H24N6O.C24H18ClN5O/c1-21(16-28-31-22(13-15-34-28)9-7-14-35-31)29-18-23-8-6-12-27(24-17-26(38-2)20-33-19-24)30(23)32(37)36(29)25-10-4-3-5-11-25;1-19(33-25-13-15-30-24-12-7-14-31-28(24)25)26-16-20-8-6-11-23(21-17-32-34(2)18-21)27(20)29(36)35(26)22-9-4-3-5-10-22;1-15(29-23-22-19(27-14-28-23)11-6-12-26-22)20-13-16-7-5-10-18(25)21(16)24(31)30(20)17-8-3-2-4-9-17/h3-15,17-21H,16H2,1-2H3;3-19H,1-2H3,(H,30,33);2-15H,1H3,(H,27,28,29)/t21-;19-;15-/m100/s1.
What are the key properties of 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one?
8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 1399.03 g/mol, XLogP of 17.01, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methoxy-3-pyridinyl)-3-[(2R)-1-(1,7-naphthyridin-8-yl)propan-2-yl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1,5-naphthyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 160567069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).