2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine

C24H27N5O2 — CID 162528679

IUPAC2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
SMILESC=C(C=O)CN1Cc2c(-c3ccc4n[nH]c(C5CCC5)c4c3)ccc(N)c2C1=O.CN
InChIInChI=1S/C23H22N4O2.CH5N/c1-13(12-28)10-27-11-18-16(6-7-19(24)21(18)23(27)29)15-5-8-20-17(9-15)22(26-25-20)14-3-2-4-14;1-2/h5-9,12,14H,1-4,10-11,24H2,(H,25,26);2H2,1H3
InChIKeyOKXZFBCUAVGYNH-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.37
Rot. Bonds5

About 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine

2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine (PubChem CID 162528679) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine.

Molecular Properties

Compound Name2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
PubChem CID162528679
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
SMILESC=C(C=O)CN1Cc2c(-c3ccc4n[nH]c(C5CCC5)c4c3)ccc(N)c2C1=O.CN
InChIInChI=1S/C23H22N4O2.CH5N/c1-13(12-28)10-27-11-18-16(6-7-19(24)21(18)23(27)29)15-5-8-20-17(9-15)22(26-25-20)14-3-2-4-14;1-2/h5-9,12,14H,1-4,10-11,24H2,(H,25,26);2H2,1H3
InChIKeyOKXZFBCUAVGYNH-UHFFFAOYSA-N
XLogP3.37
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine?
The IUPAC name of 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine (CID 162528679) is 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine.
What is the SMILES notation for 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine?
The canonical SMILES for 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine is C=C(C=O)CN1Cc2c(-c3ccc4n[nH]c(C5CCC5)c4c3)ccc(N)c2C1=O.CN.
What is the InChIKey of 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine?
The InChIKey is OKXZFBCUAVGYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2.CH5N/c1-13(12-28)10-27-11-18-16(6-7-19(24)21(18)23(27)29)15-5-8-20-17(9-15)22(26-25-20)14-3-2-4-14;1-2/h5-9,12,14H,1-4,10-11,24H2,(H,25,26);2H2,1H3.
What are the key properties of 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine?
2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine has a molecular weight of 417.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine is sourced from PubChem (CID 162528679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).