3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one

C88H72N16O8S2 — CID 160707902

IUPAC3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)[nH]c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/2C30H25N5O3S.C28H22N6O2/c1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-14-24(16-21)39(4,37)38)28(22)30(36)35(27)23-12-6-5-7-13-23;1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-9-8-12-25(21-13-15-24(16-14-21)39(4,37)38)28(22)30(36)35(27)23-10-6-5-7-11-23;1-17(32-27-23(29-3)16-30-18(2)33-27)24-14-19-8-7-11-22(20-12-13-25(35)31-15-20)26(19)28(36)34(24)21-9-5-4-6-10-21/h2*5-19H,1-2,4H3,(H,32,33,34);4-17H,1-2H3,(H,31,35)(H,30,32,33)/t2*19-;17-/m000/s1
InChIKeyRRLWHSHMMJQBHZ-HWDXGLGZSA-N
MW1545.78 g/mol
LogP16.94
Rot. Bonds17

About 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one (PubChem CID 160707902) has the molecular formula C88H72N16O8S2 and a molecular weight of 1545.78 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one
PubChem CID160707902
Molecular FormulaC88H72N16O8S2
Molecular Weight1545.78 g/mol
Exact Mass1544.52
IUPAC Name3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)[nH]c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/2C30H25N5O3S.C28H22N6O2/c1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-14-24(16-21)39(4,37)38)28(22)30(36)35(27)23-12-6-5-7-13-23;1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-9-8-12-25(21-13-15-24(16-14-21)39(4,37)38)28(22)30(36)35(27)23-10-6-5-7-11-23;1-17(32-27-23(29-3)16-30-18(2)33-27)24-14-19-8-7-11-22(20-12-13-25(35)31-15-20)26(19)28(36)34(24)21-9-5-4-6-10-21/h2*5-19H,1-2,4H3,(H,32,33,34);4-17H,1-2H3,(H,31,35)(H,30,32,33)/t2*19-;17-/m000/s1
InChIKeyRRLWHSHMMJQBHZ-HWDXGLGZSA-N
XLogP16.94
TPSA293.65 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.78
LogP ≤ 516.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one (CID 160707902) is 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)[nH]c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one?
The InChIKey is RRLWHSHMMJQBHZ-HWDXGLGZSA-N. The full InChI is InChI=1S/2C30H25N5O3S.C28H22N6O2/c1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-14-24(16-21)39(4,37)38)28(22)30(36)35(27)23-12-6-5-7-13-23;1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-9-8-12-25(21-13-15-24(16-14-21)39(4,37)38)28(22)30(36)35(27)23-10-6-5-7-11-23;1-17(32-27-23(29-3)16-30-18(2)33-27)24-14-19-8-7-11-22(20-12-13-25(35)31-15-20)26(19)28(36)34(24)21-9-5-4-6-10-21/h2*5-19H,1-2,4H3,(H,32,33,34);4-17H,1-2H3,(H,31,35)(H,30,32,33)/t2*19-;17-/m000/s1.
What are the key properties of 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one has a molecular weight of 1545.78 g/mol, XLogP of 16.94, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(3-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(4-methylsulfonylphenyl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1H-pyridin-3-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 160707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).