(E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine

C40H56N8O2 — CID 157116134

IUPAC(E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine
SMILESC/C=C/C(=O)N1CCn2c(cc3ccccc32)C1.CC(CC(=O)N1CCn2c(cc3ccccc32)C1)N1CCN(C)CC1.CN1CCNCC1
InChIInChI=1S/C20H28N4O.C15H16N2O.C5H12N2/c1-16(22-9-7-21(2)8-10-22)13-20(25)23-11-12-24-18(15-23)14-17-5-3-4-6-19(17)24;1-2-5-15(18)16-8-9-17-13(11-16)10-12-6-3-4-7-14(12)17;1-7-4-2-6-3-5-7/h3-6,14,16H,7-13,15H2,1-2H3;2-7,10H,8-9,11H2,1H3;6H,2-5H2,1H3/b;5-2+;
InChIKeyAHKSWYHFAYNFMQ-BYFGZAHISA-N
MW680.94 g/mol
LogP4.09
Rot. Bonds4

About (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine

(E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine (PubChem CID 157116134) has the molecular formula C40H56N8O2 and a molecular weight of 680.94 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine
PubChem CID157116134
Molecular FormulaC40H56N8O2
Molecular Weight680.94 g/mol
Exact Mass680.45
IUPAC Name(E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine
SMILESC/C=C/C(=O)N1CCn2c(cc3ccccc32)C1.CC(CC(=O)N1CCn2c(cc3ccccc32)C1)N1CCN(C)CC1.CN1CCNCC1
InChIInChI=1S/C20H28N4O.C15H16N2O.C5H12N2/c1-16(22-9-7-21(2)8-10-22)13-20(25)23-11-12-24-18(15-23)14-17-5-3-4-6-19(17)24;1-2-5-15(18)16-8-9-17-13(11-16)10-12-6-3-4-7-14(12)17;1-7-4-2-6-3-5-7/h3-6,14,16H,7-13,15H2,1-2H3;2-7,10H,8-9,11H2,1H3;6H,2-5H2,1H3/b;5-2+;
InChIKeyAHKSWYHFAYNFMQ-BYFGZAHISA-N
XLogP4.09
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine with MolForge

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Related Compounds

N-[2-(diethylamino)ethyl]-2-[(3-{[2-(diethylamino)ethyl]carbamoyl}-1-methyl-1H-indol-2-yl)diselanyl]-1-methyl-1H-indole-3-carboxamide
CID 5328101
1-[4-[4-[4-[2-[2-[(dimethylamino)methyl]-3-methyl-1H-indol-5-yl]-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 46898085
1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798375
1-[4-[4-[4-[2-Phenyl-6-(1,2,3-trimethylindol-5-yl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798376
1-[4-[4-[4-[2-(3-ethyl-2-methyl-1H-indol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798377
1-[4-[4-[4-[2-(2-methyl-1H-indol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798383
1-[4-[4-[4-[2-(1,2-Dimethylindol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798385
1-[4-[4-[4-[2-(2,3-dimethyl-1H-indol-5-yl)-6-(4-methylphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 53320034
Brevianamide S
CID 71480278
N-[2-(3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4,6,8,10,14,16,18-heptaen-10-yl)ethyl]acetamide
CID 16105169
5-{[1-(6-methylpyridin-2-yl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}pyridin-2-ol
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3-{[1-(6-methylpyridin-2-yl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine?
The IUPAC name of (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine (CID 157116134) is (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine.
What is the SMILES notation for (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine?
The canonical SMILES for (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine is C/C=C/C(=O)N1CCn2c(cc3ccccc32)C1.CC(CC(=O)N1CCn2c(cc3ccccc32)C1)N1CCN(C)CC1.CN1CCNCC1.
What is the InChIKey of (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine?
The InChIKey is AHKSWYHFAYNFMQ-BYFGZAHISA-N. The full InChI is InChI=1S/C20H28N4O.C15H16N2O.C5H12N2/c1-16(22-9-7-21(2)8-10-22)13-20(25)23-11-12-24-18(15-23)14-17-5-3-4-6-19(17)24;1-2-5-15(18)16-8-9-17-13(11-16)10-12-6-3-4-7-14(12)17;1-7-4-2-6-3-5-7/h3-6,14,16H,7-13,15H2,1-2H3;2-7,10H,8-9,11H2,1H3;6H,2-5H2,1H3/b;5-2+;.
What are the key properties of (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine?
(E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine has a molecular weight of 680.94 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)but-2-en-1-one;1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-(4-methylpiperazin-1-yl)butan-1-one;1-methylpiperazine is sourced from PubChem (CID 157116134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).