but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C24H26Cl2N2O6 — CID 70384767

IUPACbut-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCN(C)CC1c2cccc(O)c2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H22Cl2N2O2.C4H4O4/c1-23(2)12-18-14-4-3-5-19(25)15(14)8-9-24(18)20(26)11-13-6-7-16(21)17(22)10-13;5-3(6)1-2-4(7)8/h3-7,10,18,25H,8-9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNNJZGJDJDSFGCK-UHFFFAOYSA-N
MW509.39 g/mol
LogP3.64
Rot. Bonds6

About but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 70384767) has the molecular formula C24H26Cl2N2O6 and a molecular weight of 509.39 g/mol. Its IUPAC name is but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Namebut-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID70384767
Molecular FormulaC24H26Cl2N2O6
Molecular Weight509.39 g/mol
Exact Mass508.12
IUPAC Namebut-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCN(C)CC1c2cccc(O)c2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H22Cl2N2O2.C4H4O4/c1-23(2)12-18-14-4-3-5-19(25)15(14)8-9-24(18)20(26)11-13-6-7-16(21)17(22)10-13;5-3(6)1-2-4(7)8/h3-7,10,18,25H,8-9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNNJZGJDJDSFGCK-UHFFFAOYSA-N
XLogP3.64
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 53.64
H-Bond Donors ≤ 53
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 but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 70384767) is but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CN(C)CC1c2cccc(O)c2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is NNJZGJDJDSFGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2.C4H4O4/c1-23(2)12-18-14-4-3-5-19(25)15(14)8-9-24(18)20(26)11-13-6-7-16(21)17(22)10-13;5-3(6)1-2-4(7)8/h3-7,10,18,25H,8-9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 509.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[1-[(dimethylamino)methyl]-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 70384767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).