(7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide

C20H25N5O4 — CID 173179540

IUPAC(7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(N2C(=O)N3CCC[C@]3(C(N)=O)C2=O)cc1
InChIInChI=1S/C20H25N5O4/c1-22(16(26)13-23-10-2-3-11-23)14-5-7-15(8-6-14)25-18(28)20(17(21)27)9-4-12-24(20)19(25)29/h5-8H,2-4,9-13H2,1H3,(H2,21,27)/t20-/m0/s1
InChIKeyWVUFLZINJXUMMC-FQEVSTJZSA-N
MW399.45 g/mol
LogP0.53
Rot. Bonds5

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

(7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 173179540) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID173179540
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(N2C(=O)N3CCC[C@]3(C(N)=O)C2=O)cc1
InChIInChI=1S/C20H25N5O4/c1-22(16(26)13-23-10-2-3-11-23)14-5-7-15(8-6-14)25-18(28)20(17(21)27)9-4-12-24(20)19(25)29/h5-8H,2-4,9-13H2,1H3,(H2,21,27)/t20-/m0/s1
InChIKeyWVUFLZINJXUMMC-FQEVSTJZSA-N
XLogP0.53
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.53
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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Related Compounds

(2S)-2-{[(3aS,6S,6aR)-4-(Cyclopropylcarbonyl)-6-methyl-5-oxohexahydropyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl}-N-phenylpyrrolidine-1-carboxamide
CID 511100
US11623929, Example 7
CID 156142590
1H-Pyrrolo(1,2-c)imidazole-5-carboxamide, hexahydro-N,N-diethyl-1,3-dioxo-2-phenyl-, trans-(-)-
CID 3040777
2-{4-[4-(4-aminophenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10833050
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-ethylacetamide
CID 24687223
5-Methyl-5-[3-oxo-3-(5-phenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]imidazolidine-2,4-dione
CID 164612136
(7aS)-2-(1-phenylpyrrolidin-3-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 121531191
7a-methyl-2-(5-oxo-1-phenylpyrrolidin-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 121545988
(7aR)-2-(2-oxo-1-phenylpyrrolidin-3-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 121550803
(7aS)-7a-methyl-2-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 121550834
(7aS)-2-[1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 121550879
(7aS)-2-[1-[4-(dimethylamino)phenyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 121563070

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide (CID 173179540) is (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is CN(C(=O)CN1CCCC1)c1ccc(N2C(=O)N3CCC[C@]3(C(N)=O)C2=O)cc1.
What is the InChIKey of (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is WVUFLZINJXUMMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-22(16(26)13-23-10-2-3-11-23)14-5-7-15(8-6-14)25-18(28)20(17(21)27)9-4-12-24(20)19(25)29/h5-8H,2-4,9-13H2,1H3,(H2,21,27)/t20-/m0/s1.
What are the key properties of (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 173179540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).