[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone

C23H33N3O2 — CID 126892542

IUPAC[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CC(N2CCN(C3CCCCC3)CC2)C1
InChIInChI=1S/C23H33N3O2/c27-23(22-14-18-6-4-5-7-19(18)17-28-22)26-15-21(16-26)25-12-10-24(11-13-25)20-8-2-1-3-9-20/h4-7,20-22H,1-3,8-17H2
InChIKeyXQIZUIDCECTLAX-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.29
Rot. Bonds3

About [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone

[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone (PubChem CID 126892542) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone.

Molecular Properties

Compound Name[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone
PubChem CID126892542
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CO1)N1CC(N2CCN(C3CCCCC3)CC2)C1
InChIInChI=1S/C23H33N3O2/c27-23(22-14-18-6-4-5-7-19(18)17-28-22)26-15-21(16-26)25-12-10-24(11-13-25)20-8-2-1-3-9-20/h4-7,20-22H,1-3,8-17H2
InChIKeyXQIZUIDCECTLAX-UHFFFAOYSA-N
XLogP2.29
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 100647150
3,4-dihydro-1H-isochromen-3-yl-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639291
3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260487
2-chloro-N-[2-[1-(3,4-dihydro-1H-isochromene-3-carbonyl)piperidin-4-yl]-2-methylpropyl]acetamide
CID 167839021
3,4-dihydro-1H-isochromen-3-yl-[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 91626972
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 61165664
azepan-1-yl-[1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 45244406
2,3-dihydro-1-benzofuran-2-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996147
[(3R)-3,4-dihydro-1H-isochromen-3-yl]-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]methanone
CID 100619286
(2S)-1-[(10aR)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]-2-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 86582464
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Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone?
The IUPAC name of [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone (CID 126892542) is [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone.
What is the SMILES notation for [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone?
The canonical SMILES for [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone is O=C(C1Cc2ccccc2CO1)N1CC(N2CCN(C3CCCCC3)CC2)C1.
What is the InChIKey of [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone?
The InChIKey is XQIZUIDCECTLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c27-23(22-14-18-6-4-5-7-19(18)17-28-22)26-15-21(16-26)25-12-10-24(11-13-25)20-8-2-1-3-9-20/h4-7,20-22H,1-3,8-17H2.
What are the key properties of [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone?
[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone has a molecular weight of 383.54 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(3,4-dihydro-1H-isochromen-3-yl)methanone is sourced from PubChem (CID 126892542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).