2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid

C24H28N2O4 — CID 20840126

IUPAC2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
SMILESCN(C)CCN1CC2Cc3ccccc3C1c1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N2.C4H4O4/c1-21(2)11-12-22-14-16-13-15-7-3-4-9-18(15)20(22)19-10-6-5-8-17(16)19;5-3(6)1-2-4(7)8/h3-10,16,20H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQPFPKJKRVSKPEF-BTJKTKAUSA-N
MW408.50 g/mol
LogP3.00
Rot. Bonds5

About 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid

2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid (PubChem CID 20840126) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
PubChem CID20840126
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
SMILESCN(C)CCN1CC2Cc3ccccc3C1c1ccccc12.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24N2.C4H4O4/c1-21(2)11-12-22-14-16-13-15-7-3-4-9-18(15)20(22)19-10-6-5-8-17(16)19;5-3(6)1-2-4(7)8/h3-10,16,20H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQPFPKJKRVSKPEF-BTJKTKAUSA-N
XLogP3.00
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.00
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[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid with MolForge

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Related Compounds

2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(E)-but-2-enedioic acid
CID 5477052
2-(6H-benzo[c][1,5]benzoxazepin-11-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
CID 20838167
(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine
CID 6448356
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
1-[2-(dimethylamino)ethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565757
(Z)-4-[[(1R,2S)-2-[amino(methyl)amino]-2,3-dihydro-1H-inden-1-yl]oxy]-4-oxobut-2-enoic acid
CID 152750392
2-[2-[2-(dimethylamino)ethyl]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 143121060
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
but-2-enedioic acid;8-[2-(dimethylamino)ethyl]-6-methyl-8,9-dihydro-7H-pyrido[3,2-c]azepin-5-one
CID 70384515
(E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine
CID 21296377
but-2-enedioic acid;1-methyl-5-oxo-N-phenyl-N-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]pyrrolidine-3-carboxamide
CID 70100100
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789

Frequently Asked Questions

What is the IUPAC name of 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid (CID 20840126) is 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid is CN(C)CCN1CC2Cc3ccccc3C1c1ccccc12.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The InChIKey is QPFPKJKRVSKPEF-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H24N2.C4H4O4/c1-21(2)11-12-22-14-16-13-15-7-3-4-9-18(15)20(22)19-10-6-5-8-17(16)19;5-3(6)1-2-4(7)8/h3-10,16,20H,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid has a molecular weight of 408.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl)-N,N-dimethylethanamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 20840126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).