8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile

C91H72N18O3 — CID 158232039

IUPAC8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4[N+]#[C-])n(-c4ccccc4)c(=O)c23)c1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(C#N)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(N(C)C)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N6O.2C30H22N6O/c1-20(34-30-27(32-3)19-33-21(2)35-30)28-18-23-10-9-13-26(22-14-16-24(17-15-22)36(4)5)29(23)31(38)37(28)25-11-7-6-8-12-25;1-19(34-29-26(32-4)18-33-20(2)35-29)27-17-22-11-9-15-25(21-10-8-12-23(16-21)31-3)28(22)30(37)36(27)24-13-6-5-7-14-24;1-19(34-29-26(32-3)18-33-20(2)35-29)27-16-23-8-7-11-25(22-14-12-21(17-31)13-15-22)28(23)30(37)36(27)24-9-5-4-6-10-24/h6-20H,1-2,4-5H3,(H,33,34,35);5-19H,1-2H3,(H,33,34,35);4-16,18-19H,1-2H3,(H,33,34,35)/t20-;2*19-/m000/s1
InChIKeyGEMMVRJMSJLLIJ-APXGZZHFSA-N
MW1465.70 g/mol
LogP19.93
Rot. Bonds16

About 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile

8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile (PubChem CID 158232039) has the molecular formula C91H72N18O3 and a molecular weight of 1465.70 g/mol. Its IUPAC name is 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile
PubChem CID158232039
Molecular FormulaC91H72N18O3
Molecular Weight1465.70 g/mol
Exact Mass1464.60
IUPAC Name8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4[N+]#[C-])n(-c4ccccc4)c(=O)c23)c1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(C#N)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(N(C)C)cc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N6O.2C30H22N6O/c1-20(34-30-27(32-3)19-33-21(2)35-30)28-18-23-10-9-13-26(22-14-16-24(17-15-22)36(4)5)29(23)31(38)37(28)25-11-7-6-8-12-25;1-19(34-29-26(32-4)18-33-20(2)35-29)27-17-22-11-9-15-25(21-10-8-12-23(16-21)31-3)28(22)30(37)36(27)24-13-6-5-7-14-24;1-19(34-29-26(32-3)18-33-20(2)35-29)27-16-23-8-7-11-25(22-14-12-21(17-31)13-15-22)28(23)30(37)36(27)24-9-5-4-6-10-24/h6-20H,1-2,4-5H3,(H,33,34,35);5-19H,1-2H3,(H,33,34,35);4-16,18-19H,1-2H3,(H,33,34,35)/t20-;2*19-/m000/s1
InChIKeyGEMMVRJMSJLLIJ-APXGZZHFSA-N
XLogP19.93
TPSA223.90 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.70
LogP ≤ 519.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one
CID 158232041
3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 157374645
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
CID 162206066
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxypyridazin-4-yl)-2-phenylisoquinolin-1-one
CID 158083838
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(dimethylamino)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123343375
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide
CID 123563655
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 123920820
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001

Frequently Asked Questions

What is the IUPAC name of 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile?
The IUPAC name of 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile (CID 158232039) is 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile.
What is the SMILES notation for 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile?
The canonical SMILES for 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile is [C-]#[N+]c1cccc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4[N+]#[C-])n(-c4ccccc4)c(=O)c23)c1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(C#N)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(N(C)C)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile?
The InChIKey is GEMMVRJMSJLLIJ-APXGZZHFSA-N. The full InChI is InChI=1S/C31H28N6O.2C30H22N6O/c1-20(34-30-27(32-3)19-33-21(2)35-30)28-18-23-10-9-13-26(22-14-16-24(17-15-22)36(4)5)29(23)31(38)37(28)25-11-7-6-8-12-25;1-19(34-29-26(32-4)18-33-20(2)35-29)27-17-22-11-9-15-25(21-10-8-12-23(16-21)31-3)28(22)30(37)36(27)24-13-6-5-7-14-24;1-19(34-29-26(32-3)18-33-20(2)35-29)27-16-23-8-7-11-25(22-14-12-21(17-31)13-15-22)28(23)30(37)36(27)24-9-5-4-6-10-24/h6-20H,1-2,4-5H3,(H,33,34,35);5-19H,1-2H3,(H,33,34,35);4-16,18-19H,1-2H3,(H,33,34,35)/t20-;2*19-/m000/s1.
What are the key properties of 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile?
8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile has a molecular weight of 1465.70 g/mol, XLogP of 19.93, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(dimethylamino)phenyl]-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-isocyanophenyl)-2-phenylisoquinolin-1-one;4-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzonitrile is sourced from PubChem (CID 158232039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).