1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one

C27H28N8O2 — CID 20874861

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCCc3nnc4n5nc(C)nc5c5ccccc5n34)CC2)cc1
InChIInChI=1S/C27H28N8O2/c1-18(36)20-10-12-21(13-11-20)32-14-16-33(17-15-32)25(37)9-5-8-24-29-30-27-34(24)23-7-4-3-6-22(23)26-28-19(2)31-35(26)27/h3-4,6-7,10-13H,5,8-9,14-17H2,1-2H3
InChIKeyHFZCRJOVJNDKAT-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one

1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one (PubChem CID 20874861) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
PubChem CID20874861
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCCc3nnc4n5nc(C)nc5c5ccccc5n34)CC2)cc1
InChIInChI=1S/C27H28N8O2/c1-18(36)20-10-12-21(13-11-20)32-14-16-33(17-15-32)25(37)9-5-8-24-29-30-27-34(24)23-7-4-3-6-22(23)26-28-19(2)31-35(26)27/h3-4,6-7,10-13H,5,8-9,14-17H2,1-2H3
InChIKeyHFZCRJOVJNDKAT-UHFFFAOYSA-N
XLogP3.11
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one with MolForge

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Related Compounds

4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 20874868
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874920
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874921
4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-N-(2-phenylethyl)butanamide
CID 6619901
4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 20874869
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874882
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874906
1-(4-benzylpiperidin-1-yl)-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one
CID 20874905
4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 22423849
N-[2-(4-methylphenyl)ethyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
CID 20874926
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-methylquinazolin-4-one
CID 9089194
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one (CID 20874861) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one is CC(=O)c1ccc(N2CCN(C(=O)CCCc3nnc4n5nc(C)nc5c5ccccc5n34)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one?
The InChIKey is HFZCRJOVJNDKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-18(36)20-10-12-21(13-11-20)32-14-16-33(17-15-32)25(37)9-5-8-24-29-30-27-34(24)23-7-4-3-6-22(23)26-28-19(2)31-35(26)27/h3-4,6-7,10-13H,5,8-9,14-17H2,1-2H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one?
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one has a molecular weight of 496.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-4-(9-methyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butan-1-one is sourced from PubChem (CID 20874861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).