(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline

C25H25NO4 — CID 131727463

IUPAC(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(C)CC2c1ccc2ccccc2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H21N.C4H4O4/c1-15-7-10-20-19(11-15)13-22(2)14-21(20)18-9-8-16-5-3-4-6-17(16)12-18;5-3(6)1-2-4(7)8/h3-12,21H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAQQIRWDEQSPECJ-BTJKTKAUSA-N
MW403.48 g/mol
LogP4.44
Rot. Bonds3

About (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline

(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 131727463) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID131727463
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc2c(c1)CN(C)CC2c1ccc2ccccc2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H21N.C4H4O4/c1-15-7-10-20-19(11-15)13-22(2)14-21(20)18-9-8-16-5-3-4-6-17(16)12-18;5-3(6)1-2-4(7)8/h3-12,21H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyAQQIRWDEQSPECJ-BTJKTKAUSA-N
XLogP4.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline (CID 131727463) is (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline is Cc1ccc2c(c1)CN(C)CC2c1ccc2ccccc2c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is AQQIRWDEQSPECJ-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H21N.C4H4O4/c1-15-7-10-20-19(11-15)13-22(2)14-21(20)18-9-8-16-5-3-4-6-17(16)12-18;5-3(6)1-2-4(7)8/h3-12,21H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline?
(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 403.48 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 131727463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).