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

C20H27N4O2+ — CID 11931853

IUPAC2-[2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-4-oxoquinazolin-3-yl]acetamide
SMILESNC(=O)Cn1c(C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)nc2ccccc2c1=O
InChIInChI=1S/C20H26N4O2/c21-18(25)12-24-19(22-17-8-4-3-7-16(17)20(24)26)13-23-10-9-14-5-1-2-6-15(14)11-23/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H2,21,25)/p+1/t14-,15+/m0/s1
InChIKeyHYTBMVXJYDPGCZ-LSDHHAIUSA-O
MW355.46 g/mol
LogP0.48
Rot. Bonds4

About 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

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 (PubChem CID 11931853) has the molecular formula C20H27N4O2+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID11931853
Molecular FormulaC20H27N4O2+
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name2-[2-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-4-oxoquinazolin-3-yl]acetamide
SMILESNC(=O)Cn1c(C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)nc2ccccc2c1=O
InChIInChI=1S/C20H26N4O2/c21-18(25)12-24-19(22-17-8-4-3-7-16(17)20(24)26)13-23-10-9-14-5-1-2-6-15(14)11-23/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H2,21,25)/p+1/t14-,15+/m0/s1
InChIKeyHYTBMVXJYDPGCZ-LSDHHAIUSA-O
XLogP0.48
TPSA82.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-cyclooctylazanium
CID 8558706
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
1-adamantyl-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl]azanium
CID 7614296
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-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926054
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787126
2-[2-[(4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-4-oxoquinazolin-3-yl]acetamide
CID 17414375
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 8695677
N,N-dicyclohexyl-2-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 23967281
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 8681201
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 18225512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)Cn1c(C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)nc2ccccc2c1=O.
What is the InChIKey of 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?
The InChIKey is HYTBMVXJYDPGCZ-LSDHHAIUSA-O. The full InChI is InChI=1S/C20H26N4O2/c21-18(25)12-24-19(22-17-8-4-3-7-16(17)20(24)26)13-23-10-9-14-5-1-2-6-15(14)11-23/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H2,21,25)/p+1/t14-,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 355.46 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11931853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).