tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)

C50H64N4O12 — CID 6446767

IUPACtris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)
SMILESCC[C@H]1CNCC[C@H]1CCCc1ccnc2ccccc12.CC[C@H]1CNCC[C@H]1CCCc1ccnc2ccccc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H26N2.3C4H4O4/c2*1-2-15-14-20-12-10-16(15)6-5-7-17-11-13-21-19-9-4-3-8-18(17)19;3*5-3(6)1-2-4(7)8/h2*3-4,8-9,11,13,15-16,20H,2,5-7,10,12,14H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*15-,16+;;;/m00.../s1
InChIKeyDDPNYBIGGHXHSX-YNABOGIRSA-N
MW913.08 g/mol
LogP7.52
Rot. Bonds16

About tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)

tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline) (PubChem CID 6446767) has the molecular formula C50H64N4O12 and a molecular weight of 913.08 g/mol. Its IUPAC name is tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline).

Molecular Properties

Compound Nametris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)
PubChem CID6446767
Molecular FormulaC50H64N4O12
Molecular Weight913.08 g/mol
Exact Mass912.45
IUPAC Nametris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)
SMILESCC[C@H]1CNCC[C@H]1CCCc1ccnc2ccccc12.CC[C@H]1CNCC[C@H]1CCCc1ccnc2ccccc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H26N2.3C4H4O4/c2*1-2-15-14-20-12-10-16(15)6-5-7-17-11-13-21-19-9-4-3-8-18(17)19;3*5-3(6)1-2-4(7)8/h2*3-4,8-9,11,13,15-16,20H,2,5-7,10,12,14H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*15-,16+;;;/m00.../s1
InChIKeyDDPNYBIGGHXHSX-YNABOGIRSA-N
XLogP7.52
TPSA273.64 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 57.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline) 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 tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)?
The IUPAC name of tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline) (CID 6446767) is tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline).
What is the SMILES notation for tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)?
The canonical SMILES for tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline) is CC[C@H]1CNCC[C@H]1CCCc1ccnc2ccccc12.CC[C@H]1CNCC[C@H]1CCCc1ccnc2ccccc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)?
The InChIKey is DDPNYBIGGHXHSX-YNABOGIRSA-N. The full InChI is InChI=1S/2C19H26N2.3C4H4O4/c2*1-2-15-14-20-12-10-16(15)6-5-7-17-11-13-21-19-9-4-3-8-18(17)19;3*5-3(6)1-2-4(7)8/h2*3-4,8-9,11,13,15-16,20H,2,5-7,10,12,14H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+/t2*15-,16+;;;/m00.../s1.
What are the key properties of tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline)?
tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline) has a molecular weight of 913.08 g/mol, XLogP of 7.52, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris((E)-but-2-enedioic acid);bis(4-[3-[(3R,4R)-3-ethylpiperidin-4-yl]propyl]quinoline) is sourced from PubChem (CID 6446767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).