(7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C16H16N4O2 — CID 41104588

IUPAC(7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1nc2ccccc2nc1CN1C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H16N4O2/c1-10-13(18-12-6-3-2-5-11(12)17-10)9-20-15(21)14-7-4-8-19(14)16(20)22/h2-3,5-6,14H,4,7-9H2,1H3/t14-/m0/s1
InChIKeyNSSZHFMRGIPITR-AWEZNQCLSA-N
MW296.33 g/mol
LogP1.86
Rot. Bonds2

About (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 41104588) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID41104588
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1nc2ccccc2nc1CN1C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H16N4O2/c1-10-13(18-12-6-3-2-5-11(12)17-10)9-20-15(21)14-7-4-8-19(14)16(20)22/h2-3,5-6,14H,4,7-9H2,1H3/t14-/m0/s1
InChIKeyNSSZHFMRGIPITR-AWEZNQCLSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
2-[(3,5-dimethyl-1,2-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 126830668
(8aR)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 97314154
(7aR)-2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 129367202
1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909636
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
2-(2-phenoxyethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 71943910
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 52941716
N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide
CID 17052499
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 71857463
(8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 99781573
3'-[(3-methylquinoxalin-2-yl)methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 112787626

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 41104588) is (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1nc2ccccc2nc1CN1C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is NSSZHFMRGIPITR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-10-13(18-12-6-3-2-5-11(12)17-10)9-20-15(21)14-7-4-8-19(14)16(20)22/h2-3,5-6,14H,4,7-9H2,1H3/t14-/m0/s1.
What are the key properties of (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 296.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 41104588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).