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

C28H35N3O — CID 11704656

IUPAC1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCCN1CCN(c2cccc3c2CCCC3)CC1)n1cc2ccccc2c1
InChIInChI=1S/C28H35N3O/c32-28(31-21-24-10-3-4-11-25(24)22-31)15-2-1-7-16-29-17-19-30(20-18-29)27-14-8-12-23-9-5-6-13-26(23)27/h3-4,8,10-12,14,21-22H,1-2,5-7,9,13,15-20H2
InChIKeyGABNMRUQIVTONP-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.54
Rot. Bonds7

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

1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one (PubChem CID 11704656) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one
PubChem CID11704656
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCCN1CCN(c2cccc3c2CCCC3)CC1)n1cc2ccccc2c1
InChIInChI=1S/C28H35N3O/c32-28(31-21-24-10-3-4-11-25(24)22-31)15-2-1-7-16-29-17-19-30(20-18-29)27-14-8-12-23-9-5-6-13-26(23)27/h3-4,8,10-12,14,21-22H,1-2,5-7,9,13,15-20H2
InChIKeyGABNMRUQIVTONP-UHFFFAOYSA-N
XLogP5.54
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine
CID 20795261
3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 23176306
4-amino-1-[4-[2-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]ethyl]piperidin-1-yl]butan-1-one
CID 71148343
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butyl]benzamide
CID 44532569
1-(2,3-dihydro-1H-inden-4-yl)-4-methylpiperazine
CID 59726261
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 22029307
9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one
CID 143300653
6-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 21073431
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
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
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
CID 69145059
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108

Frequently Asked Questions

What is the IUPAC name of 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one?
The IUPAC name of 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one (CID 11704656) is 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one is O=C(CCCCCN1CCN(c2cccc3c2CCCC3)CC1)n1cc2ccccc2c1.
What is the InChIKey of 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one?
The InChIKey is GABNMRUQIVTONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c32-28(31-21-24-10-3-4-11-25(24)22-31)15-2-1-7-16-29-17-19-30(20-18-29)27-14-8-12-23-9-5-6-13-26(23)27/h3-4,8,10-12,14,21-22H,1-2,5-7,9,13,15-20H2.
What are the key properties of 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one?
1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one has a molecular weight of 429.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoindol-2-yl-6-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 11704656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).