2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid

C23H26N2O4 — CID 6445870

IUPAC2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid
SMILESCN(C)CCN1C2Cc3ccccc3C1c1ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2.C4H4O4/c1-20(2)11-12-21-18-13-14-7-3-4-8-15(14)19(21)17-10-6-5-9-16(17)18;5-3(6)1-2-4(7)8/h3-10,18-19H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNPBWPHJWXWHYMB-WLHGVMLRSA-N
MW394.47 g/mol
LogP2.96
Rot. Bonds5

About 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid

2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid (PubChem CID 6445870) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid
PubChem CID6445870
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid
SMILESCN(C)CCN1C2Cc3ccccc3C1c1ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2.C4H4O4/c1-20(2)11-12-21-18-13-14-7-3-4-8-15(14)19(21)17-10-6-5-9-16(17)18;5-3(6)1-2-4(7)8/h3-10,18-19H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNPBWPHJWXWHYMB-WLHGVMLRSA-N
XLogP2.96
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid?
The IUPAC name of 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid (CID 6445870) is 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid?
The canonical SMILES for 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid is CN(C)CCN1C2Cc3ccccc3C1c1ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid?
The InChIKey is NPBWPHJWXWHYMB-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22N2.C4H4O4/c1-20(2)11-12-21-18-13-14-7-3-4-8-15(14)19(21)17-10-6-5-9-16(17)18;5-3(6)1-2-4(7)8/h3-10,18-19H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid?
2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid has a molecular weight of 394.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6445870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).