acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate

C25H29N3O4 — CID 176709073

IUPACacetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1CCc2cccc(-c3ccc(NC)cc3)c2C1)C(=O)OC.CC=O
InChIInChI=1S/C23H25N3O3.C2H4O/c1-15(23(28)29-4)25-22(27)16(2)26-13-12-17-6-5-7-20(21(17)14-26)18-8-10-19(24-3)11-9-18;1-2-3/h5-11,24H,1-2,12-14H2,3-4H3,(H,25,27);2H,1H3
InChIKeyRYNQDDBIFNUDOL-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.28
Rot. Bonds6

About acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate

acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709073) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Nameacetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709073
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameacetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1CCc2cccc(-c3ccc(NC)cc3)c2C1)C(=O)OC.CC=O
InChIInChI=1S/C23H25N3O3.C2H4O/c1-15(23(28)29-4)25-22(27)16(2)26-13-12-17-6-5-7-20(21(17)14-26)18-8-10-19(24-3)11-9-18;1-2-3/h5-11,24H,1-2,12-14H2,3-4H3,(H,25,27);2H,1H3
InChIKeyRYNQDDBIFNUDOL-UHFFFAOYSA-N
XLogP3.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[7-[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708912
methyl 2-[2-[7-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate;molecular hydrogen
CID 176709499
methyl 2-[2-[3-oxo-7-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709501
methyl 2-[2-[5-(4-acetamidophenyl)-1-oxophthalazin-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709395
methyl 2-[2-[7-(3-amino-4-hydrazinylphenyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709331
2-[7-(4-acetamidophenyl)-3-oxo-1H-isoindol-2-yl]-N-(3-oxobut-1-en-2-yl)prop-2-enamide
CID 176709416
methyl 2-[2-[7-(1-methylindol-5-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176709237
methyl 2-[2-[3-oxo-7-(2-oxo-1H-quinolin-6-yl)-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
CID 176708970
1-[8-[4-(methylamino)-2-pyridin-3-ylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 71153136
1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
9H-fluoren-9-ylmethyl 8-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 165487960

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709073) is acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1CCc2cccc(-c3ccc(NC)cc3)c2C1)C(=O)OC.CC=O.
What is the InChIKey of acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is RYNQDDBIFNUDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.C2H4O/c1-15(23(28)29-4)25-22(27)16(2)26-13-12-17-6-5-7-20(21(17)14-26)18-8-10-19(24-3)11-9-18;1-2-3/h5-11,24H,1-2,12-14H2,3-4H3,(H,25,27);2H,1H3.
What are the key properties of acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate?
acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 435.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methyl 2-[2-[8-[4-(methylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).