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

C26H38N4O — CID 175937458

IUPAC5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cccc(NCCCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1
InChIInChI=1S/C26H38N4O/c1-18-29-23-9-7-8-22(24(23)25(31)30-18)27-10-5-3-2-4-6-11-28-26-15-19-12-20(16-26)14-21(13-19)17-26/h7-9,19-21,27-28H,2-6,10-17H2,1H3,(H,29,30,31)
InChIKeyKPPZNRWXFOYENO-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.15
Rot. Bonds10

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

5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one (PubChem CID 175937458) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one
PubChem CID175937458
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC Name5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2cccc(NCCCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1
InChIInChI=1S/C26H38N4O/c1-18-29-23-9-7-8-22(24(23)25(31)30-18)27-10-5-3-2-4-6-11-28-26-15-19-12-20(16-26)14-21(13-19)17-26/h7-9,19-21,27-28H,2-6,10-17H2,1H3,(H,29,30,31)
InChIKeyKPPZNRWXFOYENO-UHFFFAOYSA-N
XLogP5.15
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one (CID 175937458) is 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one is Cc1nc2cccc(NCCCCCCCNC34CC5CC(CC(C5)C3)C4)c2c(=O)[nH]1.
What is the InChIKey of 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one?
The InChIKey is KPPZNRWXFOYENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O/c1-18-29-23-9-7-8-22(24(23)25(31)30-18)27-10-5-3-2-4-6-11-28-26-15-19-12-20(16-26)14-21(13-19)17-26/h7-9,19-21,27-28H,2-6,10-17H2,1H3,(H,29,30,31).
What are the key properties of 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one?
5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one has a molecular weight of 422.62 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-adamantylamino)heptylamino]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 175937458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).