6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one

C35H35FN4O4 — CID 44546934

IUPAC6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3c(COC(C)(C)C)cc4cc(C5CC5)ccc4c3=O)c2CO)cc(Nc2cccc(F)n2)c1=O
InChIInChI=1S/C35H35FN4O4/c1-35(2,3)44-20-25-16-23-15-22(21-11-12-21)13-14-27(23)33(42)40(25)30-8-5-7-26(28(30)19-41)24-17-29(34(43)39(4)18-24)37-32-10-6-9-31(36)38-32/h5-10,13-18,21,41H,11-12,19-20H2,1-4H3,(H,37,38)
InChIKeyRMTMTYHWJJAXHJ-UHFFFAOYSA-N
MW594.69 g/mol
LogP6.32
Rot. Bonds8

About 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one

6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one (PubChem CID 44546934) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one
PubChem CID44546934
Molecular FormulaC35H35FN4O4
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC Name6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one
SMILESCn1cc(-c2cccc(-n3c(COC(C)(C)C)cc4cc(C5CC5)ccc4c3=O)c2CO)cc(Nc2cccc(F)n2)c1=O
InChIInChI=1S/C35H35FN4O4/c1-35(2,3)44-20-25-16-23-15-22(21-11-12-21)13-14-27(23)33(42)40(25)30-8-5-7-26(28(30)19-41)24-17-29(34(43)39(4)18-24)37-32-10-6-9-31(36)38-32/h5-10,13-18,21,41H,11-12,19-20H2,1-4H3,(H,37,38)
InChIKeyRMTMTYHWJJAXHJ-UHFFFAOYSA-N
XLogP6.32
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one with MolForge

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Related Compounds

CID 46908026
CID 46908026
CID 56656450
CID 56656450
CID 46908418
CID 46908418
CID 46908706
CID 46908706
CID 46909487
CID 46909487
CID 46866598
CID 46866598
CID 121468958
CID 121468958
CID 121468959
CID 121468959
CID 139529688
CID 139529688
CID 145974982
CID 145974982
CID 44182938
CID 44182938
CID 44548488
CID 44548488

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one (CID 44546934) is 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one is Cn1cc(-c2cccc(-n3c(COC(C)(C)C)cc4cc(C5CC5)ccc4c3=O)c2CO)cc(Nc2cccc(F)n2)c1=O.
What is the InChIKey of 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one?
The InChIKey is RMTMTYHWJJAXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4/c1-35(2,3)44-20-25-16-23-15-22(21-11-12-21)13-14-27(23)33(42)40(25)30-8-5-7-26(28(30)19-41)24-17-29(34(43)39(4)18-24)37-32-10-6-9-31(36)38-32/h5-10,13-18,21,41H,11-12,19-20H2,1-4H3,(H,37,38).
What are the key properties of 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one?
6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one has a molecular weight of 594.69 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[3-[5-[(6-fluoro-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxymethyl]isoquinolin-1-one is sourced from PubChem (CID 44546934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).