4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione

C32H35N3O3 — CID 143506518

IUPAC4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCCc1cc(CCN2C(=O)c3cccc(N4CC5CCC(C4)N5Cc4ccccc4)c3C2=O)ccc1OC
InChIInChI=1S/C32H35N3O3/c1-3-24-18-22(12-15-29(24)38-2)16-17-34-31(36)27-10-7-11-28(30(27)32(34)37)33-20-25-13-14-26(21-33)35(25)19-23-8-5-4-6-9-23/h4-12,15,18,25-26H,3,13-14,16-17,19-21H2,1-2H3
InChIKeyWDKQVWNUQQVHBR-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.95
Rot. Bonds8

About 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione

4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione (PubChem CID 143506518) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione
PubChem CID143506518
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Name4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione
SMILESCCc1cc(CCN2C(=O)c3cccc(N4CC5CCC(C4)N5Cc4ccccc4)c3C2=O)ccc1OC
InChIInChI=1S/C32H35N3O3/c1-3-24-18-22(12-15-29(24)38-2)16-17-34-31(36)27-10-7-11-28(30(27)32(34)37)33-20-25-13-14-26(21-33)35(25)19-23-8-5-4-6-9-23/h4-12,15,18,25-26H,3,13-14,16-17,19-21H2,1-2H3
InChIKeyWDKQVWNUQQVHBR-UHFFFAOYSA-N
XLogP4.95
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
CID 42332170
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 161055139
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
CID 160827615
2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45241900
1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 94692340
4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 45197715
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608
2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 23627428
8-benzyl-3-[4-(3,4-dimethoxyphenyl)butyl]-3,8-diazabicyclo[3.2.1]octan-2-one
CID 23525570
2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26277146
2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118755186
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627671

Frequently Asked Questions

What is the IUPAC name of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione (CID 143506518) is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione is CCc1cc(CCN2C(=O)c3cccc(N4CC5CCC(C4)N5Cc4ccccc4)c3C2=O)ccc1OC.
What is the InChIKey of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione?
The InChIKey is WDKQVWNUQQVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-3-24-18-22(12-15-29(24)38-2)16-17-34-31(36)27-10-7-11-28(30(27)32(34)37)33-20-25-13-14-26(21-33)35(25)19-23-8-5-4-6-9-23/h4-12,15,18,25-26H,3,13-14,16-17,19-21H2,1-2H3.
What are the key properties of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione?
4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 509.65 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(3-ethyl-4-methoxyphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 143506518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).