1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one

C28H39N3O — CID 70326423

IUPAC1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCCN1CCN(c2ccc3c(c2)CCCC3)CC1)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C28H39N3O/c32-28(31-21-25-10-5-6-11-26(25)22-31)12-2-1-7-15-29-16-18-30(19-17-29)27-14-13-23-8-3-4-9-24(23)20-27/h5,10,13-14,20H,1-4,6-9,11-12,15-19,21-22H2
InChIKeyBADIEJQYGJUXEW-UHFFFAOYSA-N
MW433.64 g/mol
LogP4.74
Rot. Bonds7

About 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one

1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one (PubChem CID 70326423) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one
PubChem CID70326423
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCCN1CCN(c2ccc3c(c2)CCCC3)CC1)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C28H39N3O/c32-28(31-21-25-10-5-6-11-26(25)22-31)12-2-1-7-15-29-16-18-30(19-17-29)27-14-13-23-8-3-4-9-24(23)20-27/h5,10,13-14,20H,1-4,6-9,11-12,15-19,21-22H2
InChIKeyBADIEJQYGJUXEW-UHFFFAOYSA-N
XLogP4.74
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
CID 96669235
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 11532392
1-[5-(2-piperidin-1-ylethylamino)-1,3-dihydroisoindol-2-yl]-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 59799395
3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
CID 3040008
1-(4-methylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 110673901
[4-[4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazin-1-yl]phenyl] acetate
CID 20532689
1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 9255229
benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159058886
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 22029307
1-[5-(2,3-dihydro-1H-inden-5-yloxy)pentyl]-4-phenylpiperazine;hydrochloride
CID 45260941
1-(6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)-7-[4-[(1E,4E)-4-(trifluoromethyl)cycloocta-1,4-dien-1-yl]piperazin-1-yl]heptan-1-one
CID 143235714
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 42389495

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one (CID 70326423) is 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one is O=C(CCCCCN1CCN(c2ccc3c(c2)CCCC3)CC1)N1CC2=C(CCC=C2)C1.
What is the InChIKey of 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one?
The InChIKey is BADIEJQYGJUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O/c32-28(31-21-25-10-5-6-11-26(25)22-31)12-2-1-7-15-29-16-18-30(19-17-29)27-14-13-23-8-3-4-9-24(23)20-27/h5,10,13-14,20H,1-4,6-9,11-12,15-19,21-22H2.
What are the key properties of 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one?
1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one has a molecular weight of 433.64 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetrahydroisoindol-2-yl)-6-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 70326423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).