2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one

C50H45N13O3 — CID 159233535

About 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one

2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one (PubChem CID 159233535) has the molecular formula C50H45N13O3 and a molecular weight of 876.00 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one
• PubChem CID: 159233535
• Molecular Formula: C50H45N13O3
• Molecular Weight: 876.00 g/mol
• Exact Mass: 875.38
• IUPAC Name: 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(OC)nc3)c2c(=O)n1C1CC1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1C1CC1
• InChI: InChI=1S/C26H24N6O2.C24H21N7O/c1-15(30-25-21(27-3)14-28-16(2)31-25)22-12-17-6-5-7-20(18-8-11-23(34-4)29-13-18)24(17)26(33)32(22)19-9-10-19;1-14(29-23-20(25-3)13-26-15(2)30-23)21-11-16-5-4-6-19(17-9-10-27-28-12-17)22(16)24(32)31(21)18-7-8-18/h5-8,11-15,19H,9-10H2,1-2,4H3,(H,28,30,31);4-6,9-14,18H,7-8H2,1-2H3,(H,26,29,30)/t15-;14-/m00/s1
• InChIKey: KTERCUBXTBFJMC-WMISSQJSSA-N
• XLogP: 9.85
• TPSA: 176.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.00
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one?

The IUPAC name of 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one (CID 159233535) is 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one.

What is the SMILES notation for 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one?

The canonical SMILES for 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one is [C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(OC)nc3)c2c(=O)n1C1CC1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1C1CC1.

What is the InChIKey of 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one?

The InChIKey is KTERCUBXTBFJMC-WMISSQJSSA-N. The full InChI is InChI=1S/C26H24N6O2.C24H21N7O/c1-15(30-25-21(27-3)14-28-16(2)31-25)22-12-17-6-5-7-20(18-8-11-23(34-4)29-13-18)24(17)26(33)32(22)19-9-10-19;1-14(29-23-20(25-3)13-26-15(2)30-23)21-11-16-5-4-6-19(17-9-10-27-28-12-17)22(16)24(32)31(21)18-7-8-18/h5-8,11-15,19H,9-10H2,1-2,4H3,(H,28,30,31);4-6,9-14,18H,7-8H2,1-2H3,(H,26,29,30)/t15-;14-/m00/s1.

What are the key properties of 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one?

2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one has a molecular weight of 876.00 g/mol, XLogP of 9.85, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one is sourced from PubChem (CID 159233535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).