1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium

C21H27N4O2+ — CID 7614296

IUPAC1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium
SMILESNC(=O)Cn1c(C[NH2+]C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O
InChIInChI=1S/C21H26N4O2/c22-18(26)12-25-19(24-17-4-2-1-3-16(17)20(25)27)11-23-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15,23H,5-12H2,(H2,22,26)/p+1
InChIKeyHGYODPJGMAKWSW-UHFFFAOYSA-O
MW367.47 g/mol
LogP0.91
Rot. Bonds5

About 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium

1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium (PubChem CID 7614296) has the molecular formula C21H27N4O2+ and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium
PubChem CID7614296
Molecular FormulaC21H27N4O2+
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium
SMILESNC(=O)Cn1c(C[NH2+]C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O
InChIInChI=1S/C21H26N4O2/c22-18(26)12-25-19(24-17-4-2-1-3-16(17)20(25)27)11-23-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15,23H,5-12H2,(H2,22,26)/p+1
InChIKeyHGYODPJGMAKWSW-UHFFFAOYSA-O
XLogP0.91
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-cyclooctylazanium
CID 8558706
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923695
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926054
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 8688250
2-[4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetamide
CID 8595292
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787126
2-[2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 11931853
methyl 1-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]piperidine-4-carboxylate
CID 8754555
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazanium
CID 8804996
2-[2-[[[(1R)-2-methyl-1-phenylpropyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 9132793
2-[2-[(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-4-oxoquinazolin-3-yl]acetamide
CID 17414375

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium?
The IUPAC name of 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium (CID 7614296) is 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium.
What is the SMILES notation for 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium?
The canonical SMILES for 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium is NC(=O)Cn1c(C[NH2+]C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O.
What is the InChIKey of 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium?
The InChIKey is HGYODPJGMAKWSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O2/c22-18(26)12-25-19(24-17-4-2-1-3-16(17)20(25)27)11-23-21-8-13-5-14(9-21)7-15(6-13)10-21/h1-4,13-15,23H,5-12H2,(H2,22,26)/p+1.
What are the key properties of 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium?
1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium has a molecular weight of 367.47 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium is sourced from PubChem (CID 7614296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).