5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one

C26H37N3OS — CID 175937946

IUPAC5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cccc(SCCCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1
InChIInChI=1S/C26H37N3OS/c1-18-28-22-8-7-9-23(24(22)25(30)29-18)31-11-6-4-2-3-5-10-27-26-15-19-12-20(16-26)14-21(13-19)17-26/h7-9,19-21,27H,2-6,10-17H2,1H3,(H,28,29,30)
InChIKeyZVYSFXDEGWLBOQ-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.83
Rot. Bonds10

About 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one

5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 175937946) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one
PubChem CID175937946
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC Name5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cccc(SCCCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1
InChIInChI=1S/C26H37N3OS/c1-18-28-22-8-7-9-23(24(22)25(30)29-18)31-11-6-4-2-3-5-10-27-26-15-19-12-20(16-26)14-21(13-19)17-26/h7-9,19-21,27H,2-6,10-17H2,1H3,(H,28,29,30)
InChIKeyZVYSFXDEGWLBOQ-UHFFFAOYSA-N
XLogP5.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(1-adamantylamino)pentylamino]-2-methyl-3H-quinazolin-4-one
CID 175937469
5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one
CID 175937458
3-[5-[6-(1-adamantylamino)hexylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093683
2-methyl-5-pyridin-2-ylsulfanyl-3H-quinazolin-4-one
CID 135438181
5-[3-[4-(1-adamantylmethyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]prop-1-ynyl]-2-methyl-3H-quinazolin-4-one
CID 175951503
3-[5-[7-(1-adamantylamino)heptoxy]-4-oxo-2-(trifluoromethyl)quinazolin-3-yl]piperidine-2,6-dione
CID 169093844
5-amino-2-methyl-3H-quinazolin-4-one
CID 135573275
5-fluoro-2-methyl-3H-quinazolin-4-one
CID 135438096
(3S)-3-[5-[[(3S)-5-(1-adamantylamino)-3-sulfanylpentyl]amino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093644
2-[[5-[7-(1-adamantylamino)heptylsulfanyl]-2-formylphenyl]methyl-methylamino]pentanedial
CID 154689416
1-(1-adamantyl)-3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]hexyl]urea
CID 155665366
1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689763

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one (CID 175937946) is 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one is Cc1nc2cccc(SCCCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1.
What is the InChIKey of 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is ZVYSFXDEGWLBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-18-28-22-8-7-9-23(24(22)25(30)29-18)31-11-6-4-2-3-5-10-27-26-15-19-12-20(16-26)14-21(13-19)17-26/h7-9,19-21,27H,2-6,10-17H2,1H3,(H,28,29,30).
What are the key properties of 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one?
5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 439.67 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-adamantylamino)heptylsulfanyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 175937946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).