(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

C26H34ClN3O3 — CID 18601458

IUPAC(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
SMILESCCCCOC(CN1CCN(c2ccccc2Cl)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C26H34ClN3O3/c1-2-3-14-33-20(16-28-10-12-29(13-11-28)22-7-5-4-6-21(22)27)17-30-25(31)23-18-8-9-19(15-18)24(23)26(30)32/h4-9,18-20,23-24H,2-3,10-17H2,1H3/t18-,19?,20?,23-,24?/m0/s1
InChIKeyDXZKPVVDCCPAIV-WHJMRNSTSA-N
MW472.03 g/mol
LogP3.45
Rot. Bonds9

About (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

(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 (PubChem CID 18601458) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18601458
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Name(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
SMILESCCCCOC(CN1CCN(c2ccccc2Cl)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C26H34ClN3O3/c1-2-3-14-33-20(16-28-10-12-29(13-11-28)22-7-5-4-6-21(22)27)17-30-25(31)23-18-8-9-19(15-18)24(23)26(30)32/h4-9,18-20,23-24H,2-3,10-17H2,1H3/t18-,19?,20?,23-,24?/m0/s1
InChIKeyDXZKPVVDCCPAIV-WHJMRNSTSA-N
XLogP3.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-4-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54047993
3-N-[2-butoxy-3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 70450921
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
[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate
CID 13342960
[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propan-2-yl] benzoate;oxalic acid
CID 22828279
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635306
(1S,2R,6S,7R)-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25266539
(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
(1S,2R,6R,7R)-4-[(2S)-2-ethylhexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99937750
(1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25141463
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
CID 43538753

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOC(CN1CCN(c2ccccc2Cl)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is DXZKPVVDCCPAIV-WHJMRNSTSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-2-3-14-33-20(16-28-10-12-29(13-11-28)22-7-5-4-6-21(22)27)17-30-25(31)23-18-8-9-19(15-18)24(23)26(30)32/h4-9,18-20,23-24H,2-3,10-17H2,1H3/t18-,19?,20?,23-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.03 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18601458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).