4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one

C20H20N6O2 — CID 59516503

IUPAC4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
SMILESCC(=O)N1CCN(c2ncc3c(=O)cc4n(C)c5ccccc5n4c3n2)CC1
InChIInChI=1S/C20H20N6O2/c1-13(27)24-7-9-25(10-8-24)20-21-12-14-17(28)11-18-23(2)15-5-3-4-6-16(15)26(18)19(14)22-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyPVOAWJUMNPMJEU-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.40
Rot. Bonds1

About 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one

4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one (PubChem CID 59516503) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
PubChem CID59516503
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
SMILESCC(=O)N1CCN(c2ncc3c(=O)cc4n(C)c5ccccc5n4c3n2)CC1
InChIInChI=1S/C20H20N6O2/c1-13(27)24-7-9-25(10-8-24)20-21-12-14-17(28)11-18-23(2)15-5-3-4-6-16(15)26(18)19(14)22-20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyPVOAWJUMNPMJEU-UHFFFAOYSA-N
XLogP1.40
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one with MolForge

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Related Compounds

11-methyl-4-methylsulfanyl-1,3,5,11-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene-8,12-dione
CID 141140932
4-(4-acetylpiperazin-1-yl)-15-chloro-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 59516516
N-(3-aminopropyl)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]acetamide
CID 177064070
5-(4-acetylpiperazin-1-yl)-4-chloro-2-(1-methylbenzimidazol-2-yl)pyridazin-3-one
CID 7692971
4-(4-acetylpiperazin-1-yl)-15-chloro-N-nonyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 163992565
1-[4-[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109302025
N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122523487
15-(4-acetylpiperazin-1-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 15508560
1-[4-[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947029
4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 177044029
1-[4-[5-(2-propan-2-ylanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947081
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147285

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one (CID 59516503) is 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one is CC(=O)N1CCN(c2ncc3c(=O)cc4n(C)c5ccccc5n4c3n2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one?
The InChIKey is PVOAWJUMNPMJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-13(27)24-7-9-25(10-8-24)20-21-12-14-17(28)11-18-23(2)15-5-3-4-6-16(15)26(18)19(14)22-20/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one?
4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one has a molecular weight of 376.42 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-11-methyl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one is sourced from PubChem (CID 59516503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).