4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H29N3O4 — CID 13304413

IUPAC4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccccc1N1CCN(CC(O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C23H29N3O4/c1-30-19-5-3-2-4-18(19)25-10-8-24(9-11-25)13-17(27)14-26-22(28)20-15-6-7-16(12-15)21(20)23(26)29/h2-7,15-17,20-21,27H,8-14H2,1H3
InChIKeyPJFSINVIXAIRCE-UHFFFAOYSA-N
MW411.50 g/mol
LogP0.99
Rot. Bonds6

About 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 13304413) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID13304413
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccccc1N1CCN(CC(O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIInChI=1S/C23H29N3O4/c1-30-19-5-3-2-4-18(19)25-10-8-24(9-11-25)13-17(27)14-26-22(28)20-15-6-7-16(12-15)21(20)23(26)29/h2-7,15-17,20-21,27H,8-14H2,1H3
InChIKeyPJFSINVIXAIRCE-UHFFFAOYSA-N
XLogP0.99
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-17-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 71677034
(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22828289
1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 829697
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10454420
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11539770
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-[4-(2-methoxyphenyl)piperazin-1-yl]hex-5-en-2-ol
CID 3750873
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
2-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]isoindole-1,3-dione
CID 74226848
1-(3,3-dimethyl-1,1-dioxo-1,2-benzothiazol-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 15860443
(6S,7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18601458

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 13304413) is 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccccc1N1CCN(CC(O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1.
What is the InChIKey of 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PJFSINVIXAIRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-30-19-5-3-2-4-18(19)25-10-8-24(9-11-25)13-17(27)14-26-22(28)20-15-6-7-16(12-15)21(20)23(26)29/h2-7,15-17,20-21,27H,8-14H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 411.50 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 13304413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).