[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride

C26H36ClN3O — CID 171667434

IUPAC[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride
SMILESCl.O=C(C1CC2C=CC1C21CC1)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H35N3O.ClH/c30-25(23-18-21-6-7-24(23)26(21)10-11-26)29-12-8-22(9-13-29)28-16-14-27(15-17-28)19-20-4-2-1-3-5-20;/h1-7,21-24H,8-19H2;1H
InChIKeySYORYTWUSBQXPN-UHFFFAOYSA-N
MW442.05 g/mol
LogP3.82
Rot. Bonds4

About [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride

[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride (PubChem CID 171667434) has the molecular formula C26H36ClN3O and a molecular weight of 442.05 g/mol. Its IUPAC name is [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride
PubChem CID171667434
Molecular FormulaC26H36ClN3O
Molecular Weight442.05 g/mol
Exact Mass441.25
IUPAC Name[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride
SMILESCl.O=C(C1CC2C=CC1C21CC1)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C26H35N3O.ClH/c30-25(23-18-21-6-7-24(23)26(21)10-11-26)29-12-8-22(9-13-29)28-16-14-27(15-17-28)19-20-4-2-1-3-5-20;/h1-7,21-24H,8-19H2;1H
InChIKeySYORYTWUSBQXPN-UHFFFAOYSA-N
XLogP3.82
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.05
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone
CID 46972526
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-3-methylbutan-1-one;oxalic acid
CID 2913366
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
2-methylpropyl 4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylate
CID 142773340
1-benzyl-4-(4-benzylpiperazin-1-yl)cyclohexan-1-ol
CID 22122106
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996804
azocan-1-yl-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]methanone
CID 45192001
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 124801518
(1S,2S,3R,4R)-3-(4-benzylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51012041

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride?
The IUPAC name of [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride (CID 171667434) is [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride?
The canonical SMILES for [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride is Cl.O=C(C1CC2C=CC1C21CC1)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride?
The InChIKey is SYORYTWUSBQXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O.ClH/c30-25(23-18-21-6-7-24(23)26(21)10-11-26)29-12-8-22(9-13-29)28-16-14-27(15-17-28)19-20-4-2-1-3-5-20;/h1-7,21-24H,8-19H2;1H.
What are the key properties of [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride?
[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride has a molecular weight of 442.05 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperazin-1-yl)piperidin-1-yl]-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethanone;hydrochloride is sourced from PubChem (CID 171667434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).