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

C18H20N4O4 — CID 18447873

IUPAC(7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)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/C18H20N4O4/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/h5-8H,1-4,9-11H2,(H2,19,24)/t18-/m0/s1
InChIKeyJVGYSJHPTDKASF-SFHVURJKSA-N
MW356.38 g/mol
LogP0.99
Rot. Bonds3

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

(7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447873) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447873
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)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/C18H20N4O4/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/h5-8H,1-4,9-11H2,(H2,19,24)/t18-/m0/s1
InChIKeyJVGYSJHPTDKASF-SFHVURJKSA-N
XLogP0.99
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 4964169
2-[3-(4-{4-nitrophenyl}-1-piperazinyl)propyl]tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10667945
3-[4-[4-(2-Methylphenyl)piperazino]butyl]-1,3-diazabicyclo[3.3.0]octane-2,4-dione
CID 4306767
2-[3-[4-(3-Aminophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10618325
2-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10496791
2-[[4-(4-Nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10594620
5-Methyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 121437897
2-{4-[4-(4-fluorophenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 3297088
2-[4-(4-phenyl-1-piperazinyl)butyl]tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10546192
2-[(4-Phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10663090
2-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10669270
2-[3-(4-Phenylpiperazin-1-yl)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807257

Frequently Asked Questions

What is the IUPAC name of (7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447873) is (7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)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-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)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-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is JVGYSJHPTDKASF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N4O4/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/h5-8H,1-4,9-11H2,(H2,19,24)/t18-/m0/s1.
What are the key properties of (7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 356.38 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,3-dioxo-2-[4-(2-oxopiperidin-1-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).