2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C31H37N3O4 — CID 3654892

IUPAC2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(C(C)C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C31H37N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-11,18,21,24,35H,12-17,19-20H2,1-3H3
InChIKeyFVKSTSJKKBSPQC-UHFFFAOYSA-N
MW515.65 g/mol
LogP3.93
Rot. Bonds9

About 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 3654892) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID3654892
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(C(C)C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
InChIInChI=1S/C31H37N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-11,18,21,24,35H,12-17,19-20H2,1-3H3
InChIKeyFVKSTSJKKBSPQC-UHFFFAOYSA-N
XLogP3.93
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2'-(Dimethylamino)ethyl)-1,2-dihydro-7-ethoxydibenz(de,h)isoquinoline-1,3-dione
CID 10522660
Fvxapsutpgihsl-uhfffaoysa-
CID 10740054
15-[2-(Dimethylamino)ethyl]-10-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10090039
Mnbzohwpikxasf-uhfffaoysa-
CID 10593844
1H-Xantheno(2,1,9-def)isoquinoline-1,3(2H)-dione, 2-(2-hydroxypropyl)-9-methoxy-
CID 21156136
2,7-bis(6-(ethyl(2-methoxybenzyl)amino)hexyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
CID 25149265
2-[2-(3,4-Dimethoxy-phenyl)-ethyl]-6-(piperidine-1-carbonyl)-benzo[de]isoquinoline-1,3-dione
CID 3653164
Pdvlbqlzhgqwhf-uhfffaoysa-
CID 10831573
Udhzliwnsduwdk-uhfffaoysa-
CID 11793938
(4-Methoxypiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11603948
(4-Methylpiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)naphthalen-2-yl)methanone
CID 11610910
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(4-methylpiperidin-1-yl)methanone
CID 11703903

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 3654892) is 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc(C(C)C)c(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.
What is the InChIKey of 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is FVKSTSJKKBSPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-21(2)25-11-10-22(3)18-28(25)38-20-24(35)19-33-14-12-32(13-15-33)16-17-34-30(36)26-8-4-6-23-7-5-9-27(29(23)26)31(34)37/h4-11,18,21,24,35H,12-17,19-20H2,1-3H3.
What are the key properties of 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 515.65 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3654892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).