5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C8H15N3O — CID 130136259

IUPAC5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESNC1CCCC2NCNC(=O)C12
InChIInChI=1S/C8H15N3O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h5-7,10H,1-4,9H2,(H,11,12)
InChIKeyMGIDWRWXGYTRJQ-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.84
Rot. Bonds

About 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 130136259) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID130136259
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESNC1CCCC2NCNC(=O)C12
InChIInChI=1S/C8H15N3O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h5-7,10H,1-4,9H2,(H,11,12)
InChIKeyMGIDWRWXGYTRJQ-UHFFFAOYSA-N
XLogP-0.84
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 107410018
(4S)-4-amino-3-hydroxyazepan-2-one
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4-amino-1,3,5-triazinan-2-one;hydrate
CID 73449560
6-azabicyclo[3.2.0]heptan-7-one
CID 549320
(1R,2R,6R,9R)-7-azatricyclo[4.3.0.02,9]nonan-8-one
CID 98512573
2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 126837540
3-(2-aminocyclopentyl)oxyazepan-2-one
CID 106938939
3-(2-aminocyclohexyl)oxyazepan-2-one
CID 106938972
platinum;trans-(1R,2R)-cyclopentane-1,2-diamine
CID 87290141
cis-(1R,2S)-cyclopentane-1,2-diamine;dihydrochloride
CID 66730598
1,2,3,3a,5,6,7,7a-octahydrobenzimidazol-4-one
CID 67562066
trans-(3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione
CID 101477400

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 130136259) is 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is NC1CCCC2NCNC(=O)C12.
What is the InChIKey of 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is MGIDWRWXGYTRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h5-7,10H,1-4,9H2,(H,11,12).
What are the key properties of 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 169.23 g/mol, XLogP of -0.84, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 130136259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).