[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate

C23H35N3O4 — CID 54165793

IUPAC[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(C)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C23H35N3O4/c1-3-4-5-6-19(27)30-18(14-25-11-9-24(2)10-12-25)15-26-22(28)20-16-7-8-17(13-16)21(20)23(26)29/h7-8,16-18,28-29H,3-6,9-15H2,1-2H3
InChIKeyORNVHFKWDWGQGG-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.78
Rot. Bonds9

About [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate

[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate (PubChem CID 54165793) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate.

Molecular Properties

Compound Name[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
PubChem CID54165793
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(C)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C23H35N3O4/c1-3-4-5-6-19(27)30-18(14-25-11-9-24(2)10-12-25)15-26-22(28)20-16-7-8-17(13-16)21(20)23(26)29/h7-8,16-18,28-29H,3-6,9-15H2,1-2H3
InChIKeyORNVHFKWDWGQGG-UHFFFAOYSA-N
XLogP2.78
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-hexylpiperazin-1-yl)propan-2-yl] cyclohexanecarboxylate
CID 53647463
4-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53652004
[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]propan-2-yl] hexanoate
CID 53778892
[1-[4-(3-Chlorophenyl)piperazin-1-yl]-3-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)propan-2-yl] hexanoate
CID 53778893
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 53789761
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-(4-propylpiperazin-1-yl)propan-2-yl] hexadecanoate
CID 53813250
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 53892664
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate
CID 53984345
[1-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 54033337
[1-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate
CID 54201102
[1-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate
CID 54201103

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The IUPAC name of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate (CID 54165793) is [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate.
What is the SMILES notation for [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The canonical SMILES for [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate is CCCCCC(=O)OC(CN1CCN(C)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
The InChIKey is ORNVHFKWDWGQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-3-4-5-6-19(27)30-18(14-25-11-9-24(2)10-12-25)15-26-22(28)20-16-7-8-17(13-16)21(20)23(26)29/h7-8,16-18,28-29H,3-6,9-15H2,1-2H3.
What are the key properties of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate?
[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate has a molecular weight of 417.55 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate is sourced from PubChem (CID 54165793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).