4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride

C27H34ClN3O3 — CID 52940530

IUPAC4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3C4C=CC(C5C=CC54)C3C2=O)CC1.Cl
InChIInChI=1S/C27H33N3O3.ClH/c1-33-23-7-3-2-6-22(23)29-16-14-28(15-17-29)12-4-5-13-30-26(31)24-20-10-11-21(25(24)27(30)32)19-9-8-18(19)20;/h2-3,6-11,18-21,24-25H,4-5,12-17H2,1H3;1H
InChIKeyKQKJKPGSSUYBQU-UHFFFAOYSA-N
MW484.04 g/mol
LogP3.24
Rot. Bonds7

About 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride

4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride (PubChem CID 52940530) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride.

Molecular Properties

Compound Name4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride
PubChem CID52940530
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3C4C=CC(C5C=CC54)C3C2=O)CC1.Cl
InChIInChI=1S/C27H33N3O3.ClH/c1-33-23-7-3-2-6-22(23)29-16-14-28(15-17-29)12-4-5-13-30-26(31)24-20-10-11-21(25(24)27(30)32)19-9-8-18(19)20;/h2-3,6-11,18-21,24-25H,4-5,12-17H2,1H3;1H
InChIKeyKQKJKPGSSUYBQU-UHFFFAOYSA-N
XLogP3.24
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.24
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 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride with MolForge

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Related Compounds

2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
Nan 190
CID 4431
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 9819571
1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
Nbump
CID 64622
(2R)-1-(azepan-1-yl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 9803032
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]tricyclo[3.3.1.13,7]decane-1-carboxamide Dihydrochloride
CID 45265256
2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10693778
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide
CID 15818986
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexanecarboxamide
CID 44276536
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 44458577
(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
CID 45262364

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride?
The IUPAC name of 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride (CID 52940530) is 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride.
What is the SMILES notation for 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride?
The canonical SMILES for 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride is COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C=CC(C5C=CC54)C3C2=O)CC1.Cl.
What is the InChIKey of 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride?
The InChIKey is KQKJKPGSSUYBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3.ClH/c1-33-23-7-3-2-6-22(23)29-16-14-28(15-17-29)12-4-5-13-30-26(31)24-20-10-11-21(25(24)27(30)32)19-9-8-18(19)20;/h2-3,6-11,18-21,24-25H,4-5,12-17H2,1H3;1H.
What are the key properties of 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride?
4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride has a molecular weight of 484.04 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione;hydrochloride is sourced from PubChem (CID 52940530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).