[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate

C23H27N3O4 — CID 4781000

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O4/c27-20(24-13-23-8-15-5-16(9-23)7-17(6-15)10-23)12-30-21(28)11-26-14-25-19-4-2-1-3-18(19)22(26)29/h1-4,14-17H,5-13H2,(H,24,27)
InChIKeyKIAGOQTZBLEXDN-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.27
Rot. Bonds6

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 4781000) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID4781000
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H27N3O4/c27-20(24-13-23-8-15-5-16(9-23)7-17(6-15)10-23)12-30-21(28)11-26-14-25-19-4-2-1-3-18(19)22(26)29/h1-4,14-17H,5-13H2,(H,24,27)
InChIKeyKIAGOQTZBLEXDN-UHFFFAOYSA-N
XLogP2.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate (CID 4781000) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate is O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is KIAGOQTZBLEXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-20(24-13-23-8-15-5-16(9-23)7-17(6-15)10-23)12-30-21(28)11-26-14-25-19-4-2-1-3-18(19)22(26)29/h1-4,14-17H,5-13H2,(H,24,27).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 409.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 4781000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).