(Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione

C36H43FN4O7 — CID 67764913

IUPAC(Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESCCCCCCCCCC(=O)n1nc(C2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c2ccc(F)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C32H39FN4O3.C4H4O4/c1-2-3-4-5-6-7-8-13-29(38)37-28-22-24(33)14-15-27(28)30(34-37)23-16-18-35(19-17-23)20-21-36-31(39)25-11-9-10-12-26(25)32(36)40;5-3(6)1-2-4(7)8/h9-12,14-15,22-23H,2-8,13,16-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySUMDRLWYPSQTKS-BTJKTKAUSA-N
MW662.76 g/mol
LogP6.14
Rot. Bonds14

About (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione

(Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 67764913) has the molecular formula C36H43FN4O7 and a molecular weight of 662.76 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID67764913
Molecular FormulaC36H43FN4O7
Molecular Weight662.76 g/mol
Exact Mass662.31
IUPAC Name(Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESCCCCCCCCCC(=O)n1nc(C2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c2ccc(F)cc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C32H39FN4O3.C4H4O4/c1-2-3-4-5-6-7-8-13-29(38)37-28-22-24(33)14-15-27(28)30(34-37)23-16-18-35(19-17-23)20-21-36-31(39)25-11-9-10-12-26(25)32(36)40;5-3(6)1-2-4(7)8/h9-12,14-15,22-23H,2-8,13,16-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySUMDRLWYPSQTKS-BTJKTKAUSA-N
XLogP6.14
TPSA150.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione 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-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione (CID 67764913) is (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is CCCCCCCCCC(=O)n1nc(C2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)c2ccc(F)cc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is SUMDRLWYPSQTKS-BTJKTKAUSA-N. The full InChI is InChI=1S/C32H39FN4O3.C4H4O4/c1-2-3-4-5-6-7-8-13-29(38)37-28-22-24(33)14-15-27(28)30(34-37)23-16-18-35(19-17-23)20-21-36-31(39)25-11-9-10-12-26(25)32(36)40;5-3(6)1-2-4(7)8/h9-12,14-15,22-23H,2-8,13,16-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione?
(Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 662.76 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67764913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).