1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride

C23H34ClN3O2 — CID 158819563

IUPAC1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride
SMILESCC(=O)C(=O)N1CCC(CCN2CCN(c3cccc4c3CCC4)CC2)CC1.Cl
InChIInChI=1S/C23H33N3O2.ClH/c1-18(27)23(28)26-12-9-19(10-13-26)8-11-24-14-16-25(17-15-24)22-7-3-5-20-4-2-6-21(20)22;/h3,5,7,19H,2,4,6,8-17H2,1H3;1H
InChIKeyIVRRYAJCBYUDQW-UHFFFAOYSA-N
MW420.00 g/mol
LogP2.94
Rot. Bonds5

About 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride

1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride (PubChem CID 158819563) has the molecular formula C23H34ClN3O2 and a molecular weight of 420.00 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride
PubChem CID158819563
Molecular FormulaC23H34ClN3O2
Molecular Weight420.00 g/mol
Exact Mass419.23
IUPAC Name1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride
SMILESCC(=O)C(=O)N1CCC(CCN2CCN(c3cccc4c3CCC4)CC2)CC1.Cl
InChIInChI=1S/C23H33N3O2.ClH/c1-18(27)23(28)26-12-9-19(10-13-26)8-11-24-14-16-25(17-15-24)22-7-3-5-20-4-2-6-21(20)22;/h3,5,7,19H,2,4,6,8-17H2,1H3;1H
InChIKeyIVRRYAJCBYUDQW-UHFFFAOYSA-N
XLogP2.94
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride?
The IUPAC name of 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride (CID 158819563) is 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride.
What is the SMILES notation for 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride?
The canonical SMILES for 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride is CC(=O)C(=O)N1CCC(CCN2CCN(c3cccc4c3CCC4)CC2)CC1.Cl.
What is the InChIKey of 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride?
The InChIKey is IVRRYAJCBYUDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.ClH/c1-18(27)23(28)26-12-9-19(10-13-26)8-11-24-14-16-25(17-15-24)22-7-3-5-20-4-2-6-21(20)22;/h3,5,7,19H,2,4,6,8-17H2,1H3;1H.
What are the key properties of 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride?
1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride has a molecular weight of 420.00 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propane-1,2-dione;hydrochloride is sourced from PubChem (CID 158819563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).