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

C27H28N4O2 — CID 162528744

IUPAC2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
SMILESC=C(C=O)CN1Cc2c(cc(N)cc2-c2ccc(C)c(C(=C)c3cccnc3)c2)C1=O.CN
InChIInChI=1S/C26H23N3O2.CH5N/c1-16(15-30)13-29-14-25-23(10-21(27)11-24(25)26(29)31)19-7-6-17(2)22(9-19)18(3)20-5-4-8-28-12-20;1-2/h4-12,15H,1,3,13-14,27H2,2H3;2H2,1H3
InChIKeyBZNBUJNOLCOKOP-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.99
Rot. Bonds6

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

2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine (PubChem CID 162528744) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine.

Molecular Properties

Compound Name2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
PubChem CID162528744
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
SMILESC=C(C=O)CN1Cc2c(cc(N)cc2-c2ccc(C)c(C(=C)c3cccnc3)c2)C1=O.CN
InChIInChI=1S/C26H23N3O2.CH5N/c1-16(15-30)13-29-14-25-23(10-21(27)11-24(25)26(29)31)19-7-6-17(2)22(9-19)18(3)20-5-4-8-28-12-20;1-2/h4-12,15H,1,3,13-14,27H2,2H3;2H2,1H3
InChIKeyBZNBUJNOLCOKOP-UHFFFAOYSA-N
XLogP3.99
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate
CID 166914164
2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
CID 162528679
(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529431
2-[[7-(6-amino-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162529125
(Z)-2-[(3-oxo-8-pyridin-2-yl-1H-benzo[e]isoindol-2-yl)methyl]but-2-enenitrile
CID 162529313
3-[1-(2-methoxyphenyl)ethenyl]pyridine
CID 146574086
2-[[7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 167359929
4-methyl-3-(1-phenylethenyl)pyridine
CID 142303241
2-methyl-1-N-[2-(1-pyridin-3-ylethenylamino)ethyl]benzene-1,4-diamine
CID 166820906
6-methyl-1-(pyridine-3-carbonyl)-2,3-dihydroquinolin-4-one
CID 110634863
(Z)-2-amino-3-[2-(2-amino-3-methylphenyl)-2-iminoethyl]sulfanyl-3-pyridin-3-ylprop-2-enal
CID 143017471
N-(3,5-dimethylphenyl)-1-pyridin-3-ylethanimine
CID 90830310

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine?
The IUPAC name of 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine (CID 162528744) is 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine.
What is the SMILES notation for 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine?
The canonical SMILES for 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine is C=C(C=O)CN1Cc2c(cc(N)cc2-c2ccc(C)c(C(=C)c3cccnc3)c2)C1=O.CN.
What is the InChIKey of 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine?
The InChIKey is BZNBUJNOLCOKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2.CH5N/c1-16(15-30)13-29-14-25-23(10-21(27)11-24(25)26(29)31)19-7-6-17(2)22(9-19)18(3)20-5-4-8-28-12-20;1-2/h4-12,15H,1,3,13-14,27H2,2H3;2H2,1H3.
What are the key properties of 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine?
2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine has a molecular weight of 440.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine is sourced from PubChem (CID 162528744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).