(Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol

C25H25NO6 — CID 157172763

IUPAC(Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol
SMILESCOc1cccc2c1C(O)N(C)CC2c1ccc2ccccc2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H21NO2.C4H4O4/c1-22-13-18(16-11-10-14-6-3-4-7-15(14)12-16)17-8-5-9-19(24-2)20(17)21(22)23;5-3(6)1-2-4(7)8/h3-12,18,21,23H,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZPMPKOKOGTYRDU-BTJKTKAUSA-N
MW435.48 g/mol
LogP3.63
Rot. Bonds4

About (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol

(Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol (PubChem CID 157172763) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol
PubChem CID157172763
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name(Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol
SMILESCOc1cccc2c1C(O)N(C)CC2c1ccc2ccccc2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H21NO2.C4H4O4/c1-22-13-18(16-11-10-14-6-3-4-7-15(14)12-16)17-8-5-9-19(24-2)20(17)21(22)23;5-3(6)1-2-4(7)8/h3-12,18,21,23H,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyZPMPKOKOGTYRDU-BTJKTKAUSA-N
XLogP3.63
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.63
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 (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol?
The IUPAC name of (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol (CID 157172763) is (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol is COc1cccc2c1C(O)N(C)CC2c1ccc2ccccc2c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol?
The InChIKey is ZPMPKOKOGTYRDU-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H21NO2.C4H4O4/c1-22-13-18(16-11-10-14-6-3-4-7-15(14)12-16)17-8-5-9-19(24-2)20(17)21(22)23;5-3(6)1-2-4(7)8/h3-12,18,21,23H,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol?
(Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol has a molecular weight of 435.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol is sourced from PubChem (CID 157172763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).