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

C22H24N2O3 — CID 51346936

IUPAC(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H24N2O3/c1-22(2)23-14-17-11-7-6-10-16(17)13-18(23)20(25)24(22)19(21(26)27)12-15-8-4-3-5-9-15/h3-11,18-19H,12-14H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyBXZPWMFCLSKTAJ-OALUTQOASA-N
MW364.45 g/mol
LogP2.69
Rot. Bonds4

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

(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoic acid (PubChem CID 51346936) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 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-phenylpropanoic 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-phenylpropanoic acid
PubChem CID51346936
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H24N2O3/c1-22(2)23-14-17-11-7-6-10-16(17)13-18(23)20(25)24(22)19(21(26)27)12-15-8-4-3-5-9-15/h3-11,18-19H,12-14H2,1-2H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyBXZPWMFCLSKTAJ-OALUTQOASA-N
XLogP2.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.69
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]-3-phenylpropanoic 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-phenylpropanoic acid (CID 51346936) is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoic 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-phenylpropanoic 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-phenylpropanoic acid is CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](Cc1ccccc1)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]-3-phenylpropanoic acid?
The InChIKey is BXZPWMFCLSKTAJ-OALUTQOASA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2)23-14-17-11-7-6-10-16(17)13-18(23)20(25)24(22)19(21(26)27)12-15-8-4-3-5-9-15/h3-11,18-19H,12-14H2,1-2H3,(H,26,27)/t18-,19-/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-phenylpropanoic acid?
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-3-phenylpropanoic acid has a molecular weight of 364.45 g/mol, XLogP of 2.69, 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-phenylpropanoic acid is sourced from PubChem (CID 51346936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).