(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline

C20H21NO4 — CID 6447392

IUPAC(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cccc(-c3ccccc3)c2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMLBWNSOQQHNCCM-WLHGVMLRSA-N
MW339.39 g/mol
LogP3.05
Rot. Bonds3

About (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline

(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 6447392) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID6447392
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cccc(-c3ccccc3)c2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMLBWNSOQQHNCCM-WLHGVMLRSA-N
XLogP3.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-Ppbp maleate
CID 11682970
(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127030821
US10087191, Example 93
CID 124148312
US10087191, Example 59
CID 124148507
US10087191, Example 34
CID 124148854
6H-Dibenz(c,g)azonine, 5,7,12,13-tetrahydro-6-isopropyl-, maleate
CID 6444937
(6S,10bS)-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;(E)-but-2-enedioic acid
CID 71461723
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
CID 15945680
1-benzyl-N-methyl-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine;(E)-but-2-enedioic acid
CID 44340880
1-Naphthalenemethanamine, 1,2,3,4-tetrahydro-8-ethyl-N-(2-phenylethyl)-, (Z)-2-butenedioate
CID 6435686
Phenethylamine, N-methyl-N-(2-methyl-3,3-diphenylallyl)-, maleate (1:1)
CID 6444457
Dibenz(c,f)azocine, 6-(3-(dimethylamino)propyl)-5,6,7,12-tetrahydro-, maleate (1:2)
CID 6444793

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline (CID 6447392) is (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline is CN1CCc2cccc(-c3ccccc3)c2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MLBWNSOQQHNCCM-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline?
(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 339.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 6447392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).