bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one

C106H85N25O5S2 — CID 162137773

IUPACbis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccn[nH]3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/2C27H22N6OS.C26H21N7O.C26H20N6O2/c2*1-16(31-26-22(28-4)14-29-17(2)32-26)23-13-19-9-8-12-21(24-15-30-18(3)35-24)25(19)27(34)33(23)20-10-6-5-7-11-20;1-16(30-25-22(27-3)15-28-17(2)31-25)23-14-18-8-7-11-20(21-12-13-29-32-21)24(18)26(34)33(23)19-9-5-4-6-10-19;1-16(30-25-22(27-3)14-28-17(2)31-25)23-12-18-8-7-11-21(19-13-29-34-15-19)24(18)26(33)32(23)20-9-5-4-6-10-20/h2*5-16H,1-3H3,(H,29,31,32);4-16H,1-2H3,(H,29,32)(H,28,30,31);4-16H,1-2H3,(H,28,30,31)/t4*16-/m0000/s1
InChIKeyZJNAYYWFCHGCLH-QLTNYYLQSA-N
MW1853.15 g/mol
LogP23.16
Rot. Bonds20

About bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one

bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one (PubChem CID 162137773) has the molecular formula C106H85N25O5S2 and a molecular weight of 1853.15 g/mol. Its IUPAC name is bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Namebis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one
PubChem CID162137773
Molecular FormulaC106H85N25O5S2
Molecular Weight1853.15 g/mol
Exact Mass1851.66
IUPAC Namebis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccn[nH]3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/2C27H22N6OS.C26H21N7O.C26H20N6O2/c2*1-16(31-26-22(28-4)14-29-17(2)32-26)23-13-19-9-8-12-21(24-15-30-18(3)35-24)25(19)27(34)33(23)20-10-6-5-7-11-20;1-16(30-25-22(27-3)15-28-17(2)31-25)23-14-18-8-7-11-20(21-12-13-29-32-21)24(18)26(34)33(23)19-9-5-4-6-10-19;1-16(30-25-22(27-3)14-28-17(2)31-25)23-12-18-8-7-11-21(19-13-29-34-15-19)24(18)26(33)32(23)20-9-5-4-6-10-20/h2*5-16H,1-3H3,(H,29,31,32);4-16H,1-2H3,(H,29,32)(H,28,30,31);4-16H,1-2H3,(H,28,30,31)/t4*16-/m0000/s1
InChIKeyZJNAYYWFCHGCLH-QLTNYYLQSA-N
XLogP23.16
TPSA337.17 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001853.15
LogP ≤ 523.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one?
The IUPAC name of bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one (CID 162137773) is bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one.
What is the SMILES notation for bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one?
The canonical SMILES for bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccn[nH]3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)s3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one?
The InChIKey is ZJNAYYWFCHGCLH-QLTNYYLQSA-N. The full InChI is InChI=1S/2C27H22N6OS.C26H21N7O.C26H20N6O2/c2*1-16(31-26-22(28-4)14-29-17(2)32-26)23-13-19-9-8-12-21(24-15-30-18(3)35-24)25(19)27(34)33(23)20-10-6-5-7-11-20;1-16(30-25-22(27-3)15-28-17(2)31-25)23-14-18-8-7-11-20(21-12-13-29-32-21)24(18)26(34)33(23)19-9-5-4-6-10-19;1-16(30-25-22(27-3)14-28-17(2)31-25)23-12-18-8-7-11-21(19-13-29-34-15-19)24(18)26(33)32(23)20-9-5-4-6-10-20/h2*5-16H,1-3H3,(H,29,31,32);4-16H,1-2H3,(H,29,32)(H,28,30,31);4-16H,1-2H3,(H,28,30,31)/t4*16-/m0000/s1.
What are the key properties of bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one?
bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one has a molecular weight of 1853.15 g/mol, XLogP of 23.16, 20 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one);3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 162137773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).