2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione

C33H37N3O3 — CID 69304996

IUPAC2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione
SMILESCOc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1
InChIInChI=1S/C33H37N3O3/c1-20(6-5-11-36-31(37)26-7-3-4-8-27(26)32(36)38)34-28-16-25(39-2)15-24-9-10-29(35-30(24)28)33-17-21-12-22(18-33)14-23(13-21)19-33/h3-4,7-10,15-16,20-23,34H,5-6,11-14,17-19H2,1-2H3
InChIKeyBOSYHWYSHOPEJW-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.59
Rot. Bonds8

About 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione

2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione (PubChem CID 69304996) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione
PubChem CID69304996
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Name2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione
SMILESCOc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1
InChIInChI=1S/C33H37N3O3/c1-20(6-5-11-36-31(37)26-7-3-4-8-27(26)32(36)38)34-28-16-25(39-2)15-24-9-10-29(35-30(24)28)33-17-21-12-22(18-33)14-23(13-21)19-33/h3-4,7-10,15-16,20-23,34H,5-6,11-14,17-19H2,1-2H3
InChIKeyBOSYHWYSHOPEJW-UHFFFAOYSA-N
XLogP6.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[4-[(6-methoxyquinolin-8-yl)amino]hexyl]isoindole-1,3-dione
CID 45028330
2-(4-methoxyphenyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-1,3-thiazolidin-4-one
CID 56946864
(5R)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2,5-trimethylimidazolidin-4-one
CID 45485830
4-N-(2-chloro-6-methoxyquinolin-8-yl)pentane-1,4-diamine
CID 90672251
2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione
CID 75472337
(5R)-5-benzyl-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
CID 45268540
1-acetyl-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
CID 45485839
2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione
CID 15595285
2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione
CID 629887
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
(2S)-2-amino-1-[3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-4-oxoimidazolidin-1-yl]-3-phenylpropane-1,3-dione
CID 44561064

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione (CID 69304996) is 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione is COc1cc(NC(C)CCCN2C(=O)c3ccccc3C2=O)c2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1.
What is the InChIKey of 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
The InChIKey is BOSYHWYSHOPEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-20(6-5-11-36-31(37)26-7-3-4-8-27(26)32(36)38)34-28-16-25(39-2)15-24-9-10-29(35-30(24)28)33-17-21-12-22(18-33)14-23(13-21)19-33/h3-4,7-10,15-16,20-23,34H,5-6,11-14,17-19H2,1-2H3.
What are the key properties of 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione?
2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione has a molecular weight of 523.68 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1-adamantyl)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 69304996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).