(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

C18H23N5O2 — CID 18447851

IUPAC(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILES[H]/N=C(/c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1)N1CCCC1
InChIInChI=1S/C18H23N5O2/c19-15(21-9-1-2-10-21)13-4-6-14(7-5-13)22-12-18(16(20)24)8-3-11-23(18)17(22)25/h4-7,19H,1-3,8-12H2,(H2,20,24)/b19-15-/t18-/m1/s1
InChIKeyPUNRLSFMHITCEI-UFSZVFTQSA-N
MW341.42 g/mol
LogP1.37
Rot. Bonds3

About (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 18447851) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID18447851
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILES[H]/N=C(/c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1)N1CCCC1
InChIInChI=1S/C18H23N5O2/c19-15(21-9-1-2-10-21)13-4-6-14(7-5-13)22-12-18(16(20)24)8-3-11-23(18)17(22)25/h4-7,19H,1-3,8-12H2,(H2,20,24)/b19-15-/t18-/m1/s1
InChIKeyPUNRLSFMHITCEI-UFSZVFTQSA-N
XLogP1.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (CID 18447851) is (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is [H]/N=C(/c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1)N1CCCC1.
What is the InChIKey of (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is PUNRLSFMHITCEI-UFSZVFTQSA-N. The full InChI is InChI=1S/C18H23N5O2/c19-15(21-9-1-2-10-21)13-4-6-14(7-5-13)22-12-18(16(20)24)8-3-11-23(18)17(22)25/h4-7,19H,1-3,8-12H2,(H2,20,24)/b19-15-/t18-/m1/s1.
What are the key properties of (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 18447851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).