6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C22H20N5O4+ — CID 73452004

IUPAC6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1Cc1ccco1)N=C1C2C(=O)N(CC(=O)c2ccccc2)C(=O)N1C
InChIInChI=1S/C22H20N5O4/c1-14-11-26-18-19(23-21(26)25(14)12-16-9-6-10-31-16)24(2)22(30)27(20(18)29)13-17(28)15-7-4-3-5-8-15/h3-11,18H,12-13H2,1-2H3/q+1
InChIKeyCPWDUGONXZKEAY-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.09
Rot. Bonds5

About 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73452004) has the molecular formula C22H20N5O4+ and a molecular weight of 418.43 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73452004
Molecular FormulaC22H20N5O4+
Molecular Weight418.43 g/mol
Exact Mass418.15
IUPAC Name6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1Cc1ccco1)N=C1C2C(=O)N(CC(=O)c2ccccc2)C(=O)N1C
InChIInChI=1S/C22H20N5O4/c1-14-11-26-18-19(23-21(26)25(14)12-16-9-6-10-31-16)24(2)22(30)27(20(18)29)13-17(28)15-7-4-3-5-8-15/h3-11,18H,12-13H2,1-2H3/q+1
InChIKeyCPWDUGONXZKEAY-UHFFFAOYSA-N
XLogP2.09
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413630
6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78369179
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626457
2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 78370316
6-cyclopentyl-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411573

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73452004) is 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c[n+]2c(n1Cc1ccco1)N=C1C2C(=O)N(CC(=O)c2ccccc2)C(=O)N1C.
What is the InChIKey of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is CPWDUGONXZKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N5O4/c1-14-11-26-18-19(23-21(26)25(14)12-16-9-6-10-31-16)24(2)22(30)27(20(18)29)13-17(28)15-7-4-3-5-8-15/h3-11,18H,12-13H2,1-2H3/q+1.
What are the key properties of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 418.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73452004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).