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

C27H36N4O4 — CID 54333508

IUPAC[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C27H36N4O4/c1-2-3-4-8-23(32)35-21(17-29-12-14-30(15-13-29)22-7-5-6-11-28-22)18-31-26(33)24-19-9-10-20(16-19)25(24)27(31)34/h5-7,9-11,19-21,33-34H,2-4,8,12-18H2,1H3
InChIKeySZZKMNNPVNEALW-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.75
Rot. Bonds10

About [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate (PubChem CID 54333508) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 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-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
PubChem CID54333508
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C27H36N4O4/c1-2-3-4-8-23(32)35-21(17-29-12-14-30(15-13-29)22-7-5-6-11-28-22)18-31-26(33)24-19-9-10-20(16-19)25(24)27(31)34/h5-7,9-11,19-21,33-34H,2-4,8,12-18H2,1H3
InChIKeySZZKMNNPVNEALW-UHFFFAOYSA-N
XLogP3.75
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate with MolForge

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Related Compounds

[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate
CID 54535162
[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] 3-phenylpropanoate
CID 54040409
[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54502302
[1-[(7R)-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 57081189
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate
CID 22828265
[1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate
CID 22828264
bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
CID 6448275
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
CID 13304562
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-amine
CID 43650423
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720

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-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate (CID 54333508) is [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate is CCCCCC(=O)OC(CN1CCN(c2ccccn2)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-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
The InChIKey is SZZKMNNPVNEALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-2-3-4-8-23(32)35-21(17-29-12-14-30(15-13-29)22-7-5-6-11-28-22)18-31-26(33)24-19-9-10-20(16-19)25(24)27(31)34/h5-7,9-11,19-21,33-34H,2-4,8,12-18H2,1H3.
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-pyridin-2-ylpiperazin-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-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate has a molecular weight of 480.61 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate is sourced from PubChem (CID 54333508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).