(5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide

C17H21N3O3 — CID 3040777

IUPAC(5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3)C(=O)N21
InChIInChI=1S/C17H21N3O3/c1-3-18(4-2)15(21)13-10-11-14-16(22)19(17(23)20(13)14)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeySNHYRAFOXWEJNQ-UONOGXRCSA-N
MW315.37 g/mol
LogP1.85
Rot. Bonds4

About (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide

(5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide (PubChem CID 3040777) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide.

Molecular Properties

Compound Name(5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide
PubChem CID3040777
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3)C(=O)N21
InChIInChI=1S/C17H21N3O3/c1-3-18(4-2)15(21)13-10-11-14-16(22)19(17(23)20(13)14)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeySNHYRAFOXWEJNQ-UONOGXRCSA-N
XLogP1.85
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 890978
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CID 11702880
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
Hexahydro-2-phenyl-3-thioxo-1H-pyrrolo(1,2-c)imidazol-1-one
CID 100798
N-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-phenylhexanamide
CID 660913
2-{4-[4-(4-fluorophenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 3297088
2-[2-[4-(3-Chlorophenyl)piperazin-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 4381821
3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 5309937

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide?
The IUPAC name of (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide (CID 3040777) is (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide.
What is the SMILES notation for (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide?
The canonical SMILES for (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide is CCN(CC)C(=O)[C@@H]1CC[C@@H]2C(=O)N(c3ccccc3)C(=O)N21.
What is the InChIKey of (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide?
The InChIKey is SNHYRAFOXWEJNQ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-18(4-2)15(21)13-10-11-14-16(22)19(17(23)20(13)14)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide?
(5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-N,N-diethyl-1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxamide is sourced from PubChem (CID 3040777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).