2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one

C30H26N4O3 — CID 137432575

IUPAC2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one
SMILESC=CC(=O)N1CC(c2cc3cc(C)ccc3c(=O)n2-c2cccc(-c3ccc4[nH]ncc4c3)c2CO)C1
InChIInChI=1S/C30H26N4O3/c1-3-29(36)33-15-22(16-33)28-13-20-11-18(2)7-9-24(20)30(37)34(28)27-6-4-5-23(25(27)17-35)19-8-10-26-21(12-19)14-31-32-26/h3-14,22,35H,1,15-17H2,2H3,(H,31,32)
InChIKeyVFNPOJCDKONZHO-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.45
Rot. Bonds5

About 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one

2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one (PubChem CID 137432575) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one
PubChem CID137432575
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one
SMILESC=CC(=O)N1CC(c2cc3cc(C)ccc3c(=O)n2-c2cccc(-c3ccc4[nH]ncc4c3)c2CO)C1
InChIInChI=1S/C30H26N4O3/c1-3-29(36)33-15-22(16-33)28-13-20-11-18(2)7-9-24(20)30(37)34(28)27-6-4-5-23(25(27)17-35)19-8-10-26-21(12-19)14-31-32-26/h3-14,22,35H,1,15-17H2,2H3,(H,31,32)
InChIKeyVFNPOJCDKONZHO-UHFFFAOYSA-N
XLogP4.45
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one (CID 137432575) is 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one is C=CC(=O)N1CC(c2cc3cc(C)ccc3c(=O)n2-c2cccc(-c3ccc4[nH]ncc4c3)c2CO)C1.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one?
The InChIKey is VFNPOJCDKONZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c1-3-29(36)33-15-22(16-33)28-13-20-11-18(2)7-9-24(20)30(37)34(28)27-6-4-5-23(25(27)17-35)19-8-10-26-21(12-19)14-31-32-26/h3-14,22,35H,1,15-17H2,2H3,(H,31,32).
What are the key properties of 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one?
2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one has a molecular weight of 490.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-(1H-indazol-5-yl)phenyl]-6-methyl-3-(1-prop-2-enoylazetidin-3-yl)isoquinolin-1-one is sourced from PubChem (CID 137432575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).