(7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide

C18H16N4O4 — CID 18447872

IUPAC(7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(-n3ccccc3=O)cc1)C2=O
InChIInChI=1S/C18H16N4O4/c19-15(24)18-9-3-11-21(18)17(26)22(16(18)25)13-7-5-12(6-8-13)20-10-2-1-4-14(20)23/h1-2,4-8,10H,3,9,11H2,(H2,19,24)/t18-/m0/s1
InChIKeyBPIGCMXZYUZJLX-SFHVURJKSA-N
MW352.35 g/mol
LogP0.62
Rot. Bonds3

About (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide

(7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447872) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447872
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESNC(=O)[C@]12CCCN1C(=O)N(c1ccc(-n3ccccc3=O)cc1)C2=O
InChIInChI=1S/C18H16N4O4/c19-15(24)18-9-3-11-21(18)17(26)22(16(18)25)13-7-5-12(6-8-13)20-10-2-1-4-14(20)23/h1-2,4-8,10H,3,9,11H2,(H2,19,24)/t18-/m0/s1
InChIKeyBPIGCMXZYUZJLX-SFHVURJKSA-N
XLogP0.62
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447872) is (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is NC(=O)[C@]12CCCN1C(=O)N(c1ccc(-n3ccccc3=O)cc1)C2=O.
What is the InChIKey of (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is BPIGCMXZYUZJLX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16N4O4/c19-15(24)18-9-3-11-21(18)17(26)22(16(18)25)13-7-5-12(6-8-13)20-10-2-1-4-14(20)23/h1-2,4-8,10H,3,9,11H2,(H2,19,24)/t18-/m0/s1.
What are the key properties of (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 352.35 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,3-dioxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).