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

C18H23N3O4 — CID 53326018

IUPAC(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-18(2)20-10-12-6-4-3-5-11(12)9-14(20)16(23)21(18)13(17(24)25)7-8-15(19)22/h3-6,13-14H,7-10H2,1-2H3,(H2,19,22)(H,24,25)/t13-,14-/m0/s1
InChIKeyYXJQPAIAQFAAHS-KBPBESRZSA-N
MW345.40 g/mol
LogP0.71
Rot. Bonds5

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

(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic acid (PubChem CID 53326018) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 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]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic acid
PubChem CID53326018
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-18(2)20-10-12-6-4-3-5-11(12)9-14(20)16(23)21(18)13(17(24)25)7-8-15(19)22/h3-6,13-14H,7-10H2,1-2H3,(H2,19,22)(H,24,25)/t13-,14-/m0/s1
InChIKeyYXJQPAIAQFAAHS-KBPBESRZSA-N
XLogP0.71
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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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]-5-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic acid (CID 53326018) is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic 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]-5-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic acid is CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCC(N)=O)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]-5-amino-5-oxopentanoic acid?
The InChIKey is YXJQPAIAQFAAHS-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2)20-10-12-6-4-3-5-11(12)9-14(20)16(23)21(18)13(17(24)25)7-8-15(19)22/h3-6,13-14H,7-10H2,1-2H3,(H2,19,22)(H,24,25)/t13-,14-/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]-5-amino-5-oxopentanoic acid?
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic acid has a molecular weight of 345.40 g/mol, XLogP of 0.71, 5 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]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 53326018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).