2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione

C29H33N3O3 — CID 155518974

IUPAC2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C29H33N3O3/c1-35-24-14-12-23(13-15-24)31-20-18-30(19-21-31)16-4-2-3-5-17-32-28(33)25-10-6-8-22-9-7-11-26(27(22)25)29(32)34/h6-15H,2-5,16-21H2,1H3
InChIKeyUGOXZHALYQBPNO-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.83
Rot. Bonds9

About 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione

2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155518974) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
PubChem CID155518974
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIInChI=1S/C29H33N3O3/c1-35-24-14-12-23(13-15-24)31-20-18-30(19-21-31)16-4-2-3-5-17-32-28(33)25-10-6-8-22-9-7-11-26(27(22)25)29(32)34/h6-15H,2-5,16-21H2,1H3
InChIKeyUGOXZHALYQBPNO-UHFFFAOYSA-N
XLogP4.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

AR-C-239
CID 609483
2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
BP-897
CID 3038494
(S)-3,4-Dihydro-1-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-N-methyl-1H-2-benzopyran-6-carboxamide
CID 9909448
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(naphthalen-2-yl)propanamide
CID 23648328
3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N-(4-methoxy-phenyl)-N-methyl-benzamide
CID 11081612
N-(4-methoxyphenyl)naphthalene-1-carboxamide
CID 532201
3-(4-(4-Methoxyphenyl)-1-piperazinyl)-1-(2-naphthyl)-1-propanone
CID 3490010
2,9-bis(4-ethoxyphenyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone
CID 90365
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-(naphthalen-2-ylformamido)propanamide
CID 23648332
3-Methoxy-N-[2-(4-naphthalen-1-yl-piperazin-1-yl)-ethyl]-benzamide
CID 11090403
3-Methoxy-N-[4-(4-naphthalen-1-yl-piperazin-1-yl)-butyl]-benzamide
CID 11811808

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (CID 155518974) is 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is COc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.
What is the InChIKey of 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is UGOXZHALYQBPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-35-24-14-12-23(13-15-24)31-20-18-30(19-21-31)16-4-2-3-5-17-32-28(33)25-10-6-8-22-9-7-11-26(27(22)25)29(32)34/h6-15H,2-5,16-21H2,1H3.
What are the key properties of 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 471.60 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155518974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).