(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid

C19H27N3O3 — CID 53318107

IUPAC(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C19H27N3O3/c1-19(2)21-12-14-8-4-3-7-13(14)11-16(21)17(23)22(19)15(18(24)25)9-5-6-10-20/h3-4,7-8,15-16H,5-6,9-12,20H2,1-2H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyOFENOFRTTQIOCS-HOTGVXAUSA-N
MW345.44 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid

(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid (PubChem CID 53318107) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 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]-6-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid
PubChem CID53318107
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C19H27N3O3/c1-19(2)21-12-14-8-4-3-7-13(14)11-16(21)17(23)22(19)15(18(24)25)9-5-6-10-20/h3-4,7-8,15-16H,5-6,9-12,20H2,1-2H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyOFENOFRTTQIOCS-HOTGVXAUSA-N
XLogP1.57
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-6-aminohexanoic acid?
The IUPAC name of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid (CID 53318107) is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic 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]-6-aminohexanoic acid?
The canonical SMILES for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid is CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid?
The InChIKey is OFENOFRTTQIOCS-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2)21-12-14-8-4-3-7-13(14)11-16(21)17(23)22(19)15(18(24)25)9-5-6-10-20/h3-4,7-8,15-16H,5-6,9-12,20H2,1-2H3,(H,24,25)/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]-6-aminohexanoic acid?
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-6-aminohexanoic acid has a molecular weight of 345.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]-6-aminohexanoic acid is sourced from PubChem (CID 53318107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).