1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one

C23H27N7O2 — CID 56685067

IUPAC1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
SMILESCCN1CCN(C(=O)CCc2nnc3c4cc(-c5ccc(OC)cc5)nn4ccn23)CC1
InChIInChI=1S/C23H27N7O2/c1-3-27-10-12-28(13-11-27)22(31)9-8-21-24-25-23-20-16-19(26-30(20)15-14-29(21)23)17-4-6-18(32-2)7-5-17/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyJRXLTGYUSWHYPP-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.15
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one

1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one (PubChem CID 56685067) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
PubChem CID56685067
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
SMILESCCN1CCN(C(=O)CCc2nnc3c4cc(-c5ccc(OC)cc5)nn4ccn23)CC1
InChIInChI=1S/C23H27N7O2/c1-3-27-10-12-28(13-11-27)22(31)9-8-21-24-25-23-20-16-19(26-30(20)15-14-29(21)23)17-4-6-18(32-2)7-5-17/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyJRXLTGYUSWHYPP-UHFFFAOYSA-N
XLogP2.15
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
CID 56685069
ethyl 4-[3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperazine-1-carboxylate
CID 45499680
2-(4-ethoxyphenyl)-5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53332928
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685099
3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(3-ethoxypropyl)propanamide
CID 56685034
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(1-phenylethyl)propanamide
CID 56685150
N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56684997
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53332891
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 56685137
1-(4,7-diethyl-1,4,7-triazonan-1-yl)-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
CID 166263244
N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685005
1-[3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperidine-4-carboxamide
CID 56685136

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one (CID 56685067) is 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one is CCN1CCN(C(=O)CCc2nnc3c4cc(-c5ccc(OC)cc5)nn4ccn23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one?
The InChIKey is JRXLTGYUSWHYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-3-27-10-12-28(13-11-27)22(31)9-8-21-24-25-23-20-16-19(26-30(20)15-14-29(21)23)17-4-6-18(32-2)7-5-17/h4-7,14-16H,3,8-13H2,1-2H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one?
1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one has a molecular weight of 433.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one is sourced from PubChem (CID 56685067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).