(11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride

C23H32ClN3O — CID 68675643

IUPAC(11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride
SMILESCCN1CCN(C(=O)c2cn3c4c(cccc24)CCC3C2CCCC2)CC1.Cl
InChIInChI=1S/C23H31N3O.ClH/c1-2-24-12-14-25(15-13-24)23(27)20-16-26-21(17-6-3-4-7-17)11-10-18-8-5-9-19(20)22(18)26;/h5,8-9,16-17,21H,2-4,6-7,10-15H2,1H3;1H
InChIKeyOQAVPLPVOVMQFY-UHFFFAOYSA-N
MW401.98 g/mol
LogP4.52
Rot. Bonds3

About (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride

(11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 68675643) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID68675643
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name(11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride
SMILESCCN1CCN(C(=O)c2cn3c4c(cccc24)CCC3C2CCCC2)CC1.Cl
InChIInChI=1S/C23H31N3O.ClH/c1-2-24-12-14-25(15-13-24)23(27)20-16-26-21(17-6-3-4-7-17)11-10-18-8-5-9-19(20)22(18)26;/h5,8-9,16-17,21H,2-4,6-7,10-15H2,1H3;1H
InChIKeyOQAVPLPVOVMQFY-UHFFFAOYSA-N
XLogP4.52
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride (CID 68675643) is (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride is CCN1CCN(C(=O)c2cn3c4c(cccc24)CCC3C2CCCC2)CC1.Cl.
What is the InChIKey of (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is OQAVPLPVOVMQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O.ClH/c1-2-24-12-14-25(15-13-24)23(27)20-16-26-21(17-6-3-4-7-17)11-10-18-8-5-9-19(20)22(18)26;/h5,8-9,16-17,21H,2-4,6-7,10-15H2,1H3;1H.
What are the key properties of (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride?
(11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 401.98 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 68675643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).