(1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C27H37N3O5 — CID 11123714

IUPAC(1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCCO[C@]12CC[C@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@H]12
InChIInChI=1S/C27H37N3O5/c1-3-35-27-11-10-19(21(31)18-27)23-24(27)26(33)30(25(23)32)13-7-6-12-28-14-16-29(17-15-28)20-8-4-5-9-22(20)34-2/h4-5,8-9,19,23-24H,3,6-7,10-18H2,1-2H3/t19-,23-,24+,27-/m1/s1
InChIKeyLXYMAMBIGFXLBY-ISQSTOEMSA-N
MW483.61 g/mol
LogP2.36
Rot. Bonds9

About (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

(1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 11123714) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID11123714
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name(1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCCO[C@]12CC[C@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@H]12
InChIInChI=1S/C27H37N3O5/c1-3-35-27-11-10-19(21(31)18-27)23-24(27)26(33)30(25(23)32)13-7-6-12-28-14-16-29(17-15-28)20-8-4-5-9-22(20)34-2/h4-5,8-9,19,23-24H,3,6-7,10-18H2,1-2H3/t19-,23-,24+,27-/m1/s1
InChIKeyLXYMAMBIGFXLBY-ISQSTOEMSA-N
XLogP2.36
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione with MolForge

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Related Compounds

(1R,2R,6R,7S)-1-ethoxy-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 101143897
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 11315538
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]piperidine-2,6-diol;hydrochloride
CID 141019598
3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 59144729
3-butyl-7-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone;3-butyl-7-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone;3-butyl-7-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone;3-butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone;3-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone;bis(3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone);3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 162013403
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 69078029
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 10692544
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586692

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 11123714) is (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CCO[C@]12CC[C@H](C(=O)C1)[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)[C@H]12.
What is the InChIKey of (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is LXYMAMBIGFXLBY-ISQSTOEMSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-3-35-27-11-10-19(21(31)18-27)23-24(27)26(33)30(25(23)32)13-7-6-12-28-14-16-29(17-15-28)20-8-4-5-9-22(20)34-2/h4-5,8-9,19,23-24H,3,6-7,10-18H2,1-2H3/t19-,23-,24+,27-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 483.61 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-1-ethoxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 11123714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).