tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine

C35H43N3O12 — CID 6444795

IUPACtris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine
SMILESCN1CCN(CCCN2Cc3ccccc3Cc3ccccc3C2)CC1.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/C23H31N3.3C4H4O4/c1-24-13-15-25(16-14-24)11-6-12-26-18-22-9-4-2-7-20(22)17-21-8-3-5-10-23(21)19-26;3*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-19H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-
InChIKeyAISUCARJBBTSFZ-UKFGXMPHSA-N
MW697.74 g/mol
LogP2.37
Rot. Bonds10

About tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine

tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine (PubChem CID 6444795) has the molecular formula C35H43N3O12 and a molecular weight of 697.74 g/mol. Its IUPAC name is tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine.

Molecular Properties

Compound Nametris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine
PubChem CID6444795
Molecular FormulaC35H43N3O12
Molecular Weight697.74 g/mol
Exact Mass697.28
IUPAC Nametris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine
SMILESCN1CCN(CCCN2Cc3ccccc3Cc3ccccc3C2)CC1.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/C23H31N3.3C4H4O4/c1-24-13-15-25(16-14-24)11-6-12-26-18-22-9-4-2-7-20(22)17-21-8-3-5-10-23(21)19-26;3*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-19H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-
InChIKeyAISUCARJBBTSFZ-UKFGXMPHSA-N
XLogP2.37
TPSA233.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.74
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine?
The IUPAC name of tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine (CID 6444795) is tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine.
What is the SMILES notation for tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine?
The canonical SMILES for tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine is CN1CCN(CCCN2Cc3ccccc3Cc3ccccc3C2)CC1.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((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine?
The InChIKey is AISUCARJBBTSFZ-UKFGXMPHSA-N. The full InChI is InChI=1S/C23H31N3.3C4H4O4/c1-24-13-15-25(16-14-24)11-6-12-26-18-22-9-4-2-7-20(22)17-21-8-3-5-10-23(21)19-26;3*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-19H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;3*2-1-.
What are the key properties of tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine?
tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine has a molecular weight of 697.74 g/mol, XLogP of 2.37, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-but-2-enedioic acid);11-[3-(4-methylpiperazin-1-yl)propyl]-10,12-dihydro-5H-benzo[d][2]benzazocine is sourced from PubChem (CID 6444795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).