but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one

C28H30N4O5 — CID 67731842

IUPACbut-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one
SMILESCN1CCN(CC#CCN2C(=O)c3cccc4c3N(CC4)c3ccccc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H26N4O.C4H4O4/c1-25-15-17-26(18-16-25)12-4-5-13-28-22-10-3-2-9-21(22)27-14-11-19-7-6-8-20(23(19)27)24(28)29;5-3(6)1-2-4(7)8/h2-3,6-10H,11-18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJVSAHDPMIGEHKF-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.30
Rot. Bonds4

About but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one

but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one (PubChem CID 67731842) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one.

Molecular Properties

Compound Namebut-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one
PubChem CID67731842
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Namebut-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one
SMILESCN1CCN(CC#CCN2C(=O)c3cccc4c3N(CC4)c3ccccc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C24H26N4O.C4H4O4/c1-25-15-17-26(18-16-25)12-4-5-13-28-22-10-3-2-9-21(22)27-14-11-19-7-6-8-20(23(19)27)24(28)29;5-3(6)1-2-4(7)8/h2-3,6-10H,11-18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJVSAHDPMIGEHKF-UHFFFAOYSA-N
XLogP2.30
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one with MolForge

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Related Compounds

2-[4-(4-benzhydrylpiperazin-1-yl)but-2-ynyl]isoindole-1,3-dione;dihydrochloride
CID 16806055
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
(Z)-but-2-enedioic acid;N-[2-(2,3-dihydroindol-1-yl)phenyl]-4-methylpiperazine-1-carboxamide
CID 70406277
2-hex-2-ynylisoindole-1,3-dione
CID 15470515
3,4,6,13-tetrazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(19),2,7,9,11,16(20),17-heptaen-5-one
CID 19778619
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
bis((E)-but-2-enedioic acid);2-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 14405660
(Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine
CID 72715713
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 113202446
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzo[cd]indol-2-one
CID 848359
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione
CID 170859570

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one?
The IUPAC name of but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one (CID 67731842) is but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one.
What is the SMILES notation for but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one?
The canonical SMILES for but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one is CN1CCN(CC#CCN2C(=O)c3cccc4c3N(CC4)c3ccccc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one?
The InChIKey is JVSAHDPMIGEHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.C4H4O4/c1-25-15-17-26(18-16-25)12-4-5-13-28-22-10-3-2-9-21(22)27-14-11-19-7-6-8-20(23(19)27)24(28)29;5-3(6)1-2-4(7)8/h2-3,6-10H,11-18H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one?
but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one has a molecular weight of 502.57 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;8-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-9-one is sourced from PubChem (CID 67731842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).