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

C18H21N5O3 — CID 18447904

IUPAC(7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILES[H]/N=C(/c1ccc(N2C(=O)N3CCC[C@]3(C(N)=O)C2=O)cc1)N1CCCC1
InChIInChI=1S/C18H21N5O3/c19-14(21-9-1-2-10-21)12-4-6-13(7-5-12)23-16(25)18(15(20)24)8-3-11-22(18)17(23)26/h4-7,19H,1-3,8-11H2,(H2,20,24)/b19-14-/t18-/m0/s1
InChIKeyVFHJXULREWUZRW-OWBBTNHHSA-N
MW355.40 g/mol
LogP0.89
Rot. Bonds3

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

(7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447904) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447904
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILES[H]/N=C(/c1ccc(N2C(=O)N3CCC[C@]3(C(N)=O)C2=O)cc1)N1CCCC1
InChIInChI=1S/C18H21N5O3/c19-14(21-9-1-2-10-21)12-4-6-13(7-5-12)23-16(25)18(15(20)24)8-3-11-22(18)17(23)26/h4-7,19H,1-3,8-11H2,(H2,20,24)/b19-14-/t18-/m0/s1
InChIKeyVFHJXULREWUZRW-OWBBTNHHSA-N
XLogP0.89
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447851
(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447857
(7aR)-3-oxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447858
(7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447863
(7aR)-3-oxo-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447867
(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclobutyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447870
(7aS)-1,3-dioxo-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447871
(8aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
CID 18447919
(8aR)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-1H-imidazo[1,5-a]pyridine-8a-carboxamide
CID 18447922
(8aS)-2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1,3-dioxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-8a-carboxamide
CID 18447946
(7R,7aS)-7-amino-2-[4-[1-(2-pyrrolidin-1-ylethyl)cyclopropyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 69515394
(7R,7aS)-7-amino-2-[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 69515711

Frequently Asked Questions

What is the IUPAC name of (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447904) is (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is [H]/N=C(/c1ccc(N2C(=O)N3CCC[C@]3(C(N)=O)C2=O)cc1)N1CCCC1.
What is the InChIKey of (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is VFHJXULREWUZRW-OWBBTNHHSA-N. The full InChI is InChI=1S/C18H21N5O3/c19-14(21-9-1-2-10-21)12-4-6-13(7-5-12)23-16(25)18(15(20)24)8-3-11-22(18)17(23)26/h4-7,19H,1-3,8-11H2,(H2,20,24)/b19-14-/t18-/m0/s1.
What are the key properties of (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).