[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate

C26H32N4O2 — CID 11743554

IUPAC[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate
SMILESCC(=O)Oc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2
InChIInChI=1S/C26H32N4O2/c1-18-6-8-27-25(15-18)29-13-11-28(12-14-29)10-7-23-19(2)30-9-4-5-21-16-22(32-20(3)31)17-24(23)26(21)30/h6,8,15-17H,4-5,7,9-14H2,1-3H3
InChIKeyZTELHCNXPXEJMV-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.89
Rot. Bonds5

About [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate

[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate (PubChem CID 11743554) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate.

Molecular Properties

Compound Name[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate
PubChem CID11743554
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate
SMILESCC(=O)Oc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2
InChIInChI=1S/C26H32N4O2/c1-18-6-8-27-25(15-18)29-13-11-28(12-14-29)10-7-23-19(2)30-9-4-5-21-16-22(32-20(3)31)17-24(23)26(21)30/h6,8,15-17H,4-5,7,9-14H2,1-3H3
InChIKeyZTELHCNXPXEJMV-UHFFFAOYSA-N
XLogP3.89
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate with MolForge

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Related Compounds

11-Butyl-2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol
CID 9803626
6H-Pyrido(4,3-b)carbazole, 1-((3-(4-aminopropyl-1-piperazinyl)propyl)amino)-9-methoxy-5-methyl-
CID 135608
3-[5-[2-(5,6,7,8-Tetrahydro[1,8]naphthyridin-2-yl)ethoxy]indol-1-yl]-3-(3-pyridyl)propionic acid
CID 9846189
3-(4-Methoxy-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10116182
3-Phenyl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10181815
3-Pyridin-4-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10181868
3-(3-Methoxy-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10183763
3-Quinolin-3-yl-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10184998
3-(4-Fluoro-phenyl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 10204795
1,2-Ethanediamine, N,N-diethyl-N'-(5,6-dimethyl-9-methoxy-6H-pyrido(4,3-b)carbazol-1-yl)-, hemihydrate
CID 3068871
3-(5-Cyano-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 44399673
N-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide;hydrochloride
CID 49860621

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate?
The IUPAC name of [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate (CID 11743554) is [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate.
What is the SMILES notation for [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate?
The canonical SMILES for [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate is CC(=O)Oc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2.
What is the InChIKey of [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate?
The InChIKey is ZTELHCNXPXEJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-18-6-8-27-25(15-18)29-13-11-28(12-14-29)10-7-23-19(2)30-9-4-5-21-16-22(32-20(3)31)17-24(23)26(21)30/h6,8,15-17H,4-5,7,9-14H2,1-3H3.
What are the key properties of [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate?
[2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate has a molecular weight of 432.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl] acetate is sourced from PubChem (CID 11743554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).