(5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide

C17H23N3O2 — CID 3040684

IUPAC(5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CC[C@@H]2CN(c3ccccc3)C(=O)N21
InChIInChI=1S/C17H23N3O2/c1-3-18(4-2)16(21)15-11-10-14-12-19(17(22)20(14)15)13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyPRXHNUONAYDIQT-HUUCEWRRSA-N
MW301.39 g/mol
LogP2.33
Rot. Bonds4

About (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide

(5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide (PubChem CID 3040684) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide.

Molecular Properties

Compound Name(5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide
PubChem CID3040684
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@H]1CC[C@@H]2CN(c3ccccc3)C(=O)N21
InChIInChI=1S/C17H23N3O2/c1-3-18(4-2)16(21)15-11-10-14-12-19(17(22)20(14)15)13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyPRXHNUONAYDIQT-HUUCEWRRSA-N
XLogP2.33
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Acetyl-3-phenylimidazolidine-2,4-dione
CID 890978
3-{[(2R,5S)-5-{[(2S)-2-cyanopyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}-1-phenylurea
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
Hexahydro-2-phenyl-3-thioxo-1H-pyrrolo(1,2-c)imidazol-1-one
CID 100798
2-{4-[4-(4-fluorophenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 3297088
3-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 5309937
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-Phenylpiperazin-1-yl)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807257
2-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10808477

Frequently Asked Questions

What is the IUPAC name of (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide?
The IUPAC name of (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide (CID 3040684) is (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide.
What is the SMILES notation for (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide?
The canonical SMILES for (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide is CCN(CC)C(=O)[C@H]1CC[C@@H]2CN(c3ccccc3)C(=O)N21.
What is the InChIKey of (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide?
The InChIKey is PRXHNUONAYDIQT-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-18(4-2)16(21)15-11-10-14-12-19(17(22)20(14)15)13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide?
(5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aR)-N,N-diethyl-3-oxo-2-phenyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-5-carboxamide is sourced from PubChem (CID 3040684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).