(E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline

C23H31N3O4 — CID 67096236

IUPAC(E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline
SMILESCN1C(C)(C)CCN(c2ccc3ccccc3n2)CC1(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27N3.C4H4O4/c1-18(2)12-13-22(14-19(3,4)21(18)5)17-11-10-15-8-6-7-9-16(15)20-17;5-3(6)1-2-4(7)8/h6-11H,12-14H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySLLJVIKNDSAMMJ-WLHGVMLRSA-N
MW413.52 g/mol
LogP3.65
Rot. Bonds3

About (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline

(E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline (PubChem CID 67096236) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline
PubChem CID67096236
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline
SMILESCN1C(C)(C)CCN(c2ccc3ccccc3n2)CC1(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H27N3.C4H4O4/c1-18(2)12-13-22(14-19(3,4)21(18)5)17-11-10-15-8-6-7-9-16(15)20-17;5-3(6)1-2-4(7)8/h6-11H,12-14H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySLLJVIKNDSAMMJ-WLHGVMLRSA-N
XLogP3.65
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
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 (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline?
The IUPAC name of (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline (CID 67096236) is (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline is CN1C(C)(C)CCN(c2ccc3ccccc3n2)CC1(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline?
The InChIKey is SLLJVIKNDSAMMJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H27N3.C4H4O4/c1-18(2)12-13-22(14-19(3,4)21(18)5)17-11-10-15-8-6-7-9-16(15)20-17;5-3(6)1-2-4(7)8/h6-11H,12-14H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline?
(E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline has a molecular weight of 413.52 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline is sourced from PubChem (CID 67096236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).