(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylpentanoic acid

C19H26N2O3 — CID 51346926

IUPAC(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C19H26N2O3/c1-12(2)9-16(18(23)24)21-17(22)15-10-13-7-5-6-8-14(13)11-20(15)19(21,3)4/h5-8,12,15-16H,9-11H2,1-4H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyAEIVNJFOFJNBSV-HOTGVXAUSA-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]-4-methylpentanoic acid

(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-methylpentanoic acid (PubChem CID 51346926) 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]-4-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]-4-methylpentanoic acid
PubChem CID51346926
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]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C
InChIInChI=1S/C19H26N2O3/c1-12(2)9-16(18(23)24)21-17(22)15-10-13-7-5-6-8-14(13)11-20(15)19(21,3)4/h5-8,12,15-16H,9-11H2,1-4H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyAEIVNJFOFJNBSV-HOTGVXAUSA-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

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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]-4-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]-4-methylpentanoic acid (CID 51346926) is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-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]-4-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]-4-methylpentanoic acid is CC(C)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]-4-methylpentanoic acid?
The InChIKey is AEIVNJFOFJNBSV-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12(2)9-16(18(23)24)21-17(22)15-10-13-7-5-6-8-14(13)11-20(15)19(21,3)4/h5-8,12,15-16H,9-11H2,1-4H3,(H,23,24)/t15-,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]-4-methylpentanoic acid?
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-4-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]-4-methylpentanoic acid is sourced from PubChem (CID 51346926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).