(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid

C19H26N2O3 — CID 51346925

IUPAC(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid
SMILESCCC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C19H26N2O3/c1-5-12(2)16(18(23)24)21-17(22)15-10-13-8-6-7-9-14(13)11-20(15)19(21,3)4/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,23,24)/t12?,15-,16-/m0/s1
InChIKeyQOOUYRBZZDYTEG-KZMQIFKDSA-N
MW330.43 g/mol
LogP2.49
Rot. Bonds4

About (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid

(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid (PubChem CID 51346925) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid
PubChem CID51346925
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid
SMILESCCC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C19H26N2O3/c1-5-12(2)16(18(23)24)21-17(22)15-10-13-8-6-7-9-14(13)11-20(15)19(21,3)4/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,23,24)/t12?,15-,16-/m0/s1
InChIKeyQOOUYRBZZDYTEG-KZMQIFKDSA-N
XLogP2.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

(S)-1-(3-((S)-1,3-dioxo-10,10a-dihydroimidazo[1,5-b]isoquinolin-2(1H,3H,5H)-yl)propanoyl)pyrrolidine-2-carboxylic acid
CID 7097339
1-{[(3S)-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl}-L-proline
CID 11909184
(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 11876670
(2S,3S)-3-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 25575840
(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44317367
(10aS)-2-[3-[benzyl(methyl)amino]propyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 44403211
(3S)-2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588780
(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588781
(3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588802
(S)-1-(6-((S)-1,3-dioxo-10,10a-dihydroimidazo[1,5-b]isoquinolin-2(1H,3H,5H)-yl)hexanoyl)pyrrolidine-2-carboxylic acid
CID 7097282
(10aS)-2-(2-piperidin-1-ylethyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 11558686
(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 11610835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid (CID 51346925) is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid is CCC(C)[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C.
What is the InChIKey of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid?
The InChIKey is QOOUYRBZZDYTEG-KZMQIFKDSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-5-12(2)16(18(23)24)21-17(22)15-10-13-8-6-7-9-14(13)11-20(15)19(21,3)4/h6-9,12,15-16H,5,10-11H2,1-4H3,(H,23,24)/t12?,15-,16-/m0/s1.
What are the key properties of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid?
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid has a molecular weight of 330.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-methylpentanoic acid is sourced from PubChem (CID 51346925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).