11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione

C25H30N4O2 — CID 170859570

IUPAC11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione
SMILESC=CCN1C(=O)c2ccccc2N(CCCN2CCN(C)CC2)C(=O)c2ccccc21
InChIInChI=1S/C25H30N4O2/c1-3-13-28-22-11-6-4-9-20(22)25(31)29(23-12-7-5-10-21(23)24(28)30)15-8-14-27-18-16-26(2)17-19-27/h3-7,9-12H,1,8,13-19H2,2H3
InChIKeyWLHHTYNYMUFNMU-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.12
Rot. Bonds6

About 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione

11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione (PubChem CID 170859570) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione.

Molecular Properties

Compound Name11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione
PubChem CID170859570
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione
SMILESC=CCN1C(=O)c2ccccc2N(CCCN2CCN(C)CC2)C(=O)c2ccccc21
InChIInChI=1S/C25H30N4O2/c1-3-13-28-22-11-6-4-9-20(22)25(31)29(23-12-7-5-10-21(23)24(28)30)15-8-14-27-18-16-26(2)17-19-27/h3-7,9-12H,1,8,13-19H2,2H3
InChIKeyWLHHTYNYMUFNMU-UHFFFAOYSA-N
XLogP3.12
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione with MolForge

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Related Compounds

11-methyl-5-(3-piperidin-1-ylpropyl)benzo[c][1,5]benzodiazocine-6,12-dione
CID 163455724
(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 75238889
10-[3-(4-methylpiperazin-1-yl)propyl]phenoxazine
CID 59372977
1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]indole-2,3-dione
CID 20502550
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione?
The IUPAC name of 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione (CID 170859570) is 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione.
What is the SMILES notation for 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione?
The canonical SMILES for 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione is C=CCN1C(=O)c2ccccc2N(CCCN2CCN(C)CC2)C(=O)c2ccccc21.
What is the InChIKey of 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione?
The InChIKey is WLHHTYNYMUFNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-3-13-28-22-11-6-4-9-20(22)25(31)29(23-12-7-5-10-21(23)24(28)30)15-8-14-27-18-16-26(2)17-19-27/h3-7,9-12H,1,8,13-19H2,2H3.
What are the key properties of 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione?
11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione has a molecular weight of 418.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione is sourced from PubChem (CID 170859570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).