1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone

C21H24ClN3O — CID 70761083

IUPAC1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
SMILESO=C(CC1CCc2ccccc21)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C21H24ClN3O/c22-20-8-5-16(14-23-20)15-24-9-11-25(12-10-24)21(26)13-18-7-6-17-3-1-2-4-19(17)18/h1-5,8,14,18H,6-7,9-13,15H2
InChIKeyRESFGMVYDMEEAT-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.50
Rot. Bonds4

About 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone

1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone (PubChem CID 70761083) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
PubChem CID70761083
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
SMILESO=C(CC1CCc2ccccc21)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C21H24ClN3O/c22-20-8-5-16(14-23-20)15-24-9-11-25(12-10-24)21(26)13-18-7-6-17-3-1-2-4-19(17)18/h1-5,8,14,18H,6-7,9-13,15H2
InChIKeyRESFGMVYDMEEAT-UHFFFAOYSA-N
XLogP3.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 97154142
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 134704505
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 125175375
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one
CID 97198726
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 95895283
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 86955286
2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]acetamide
CID 54949208
2-(2,3-dihydro-1H-inden-1-yl)-1-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)ethanone
CID 72937112

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone?
The IUPAC name of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone (CID 70761083) is 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone?
The canonical SMILES for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone is O=C(CC1CCc2ccccc21)N1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone?
The InChIKey is RESFGMVYDMEEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c22-20-8-5-16(14-23-20)15-24-9-11-25(12-10-24)21(26)13-18-7-6-17-3-1-2-4-19(17)18/h1-5,8,14,18H,6-7,9-13,15H2.
What are the key properties of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone?
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone has a molecular weight of 369.90 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone is sourced from PubChem (CID 70761083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).