8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione

C18H17ClN6O5 — CID 27312707

IUPAC8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)n(C)c1=O
InChIInChI=1S/C18H17ClN6O5/c1-21-15-14(16(27)22(2)18(21)28)24(17(19)20-15)9-13(26)23-7-3-4-10-8-11(25(29)30)5-6-12(10)23/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyIUZSLSFAGLBZNS-UHFFFAOYSA-N
MW432.82 g/mol
LogP0.97
Rot. Bonds3

About 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione

8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione (PubChem CID 27312707) has the molecular formula C18H17ClN6O5 and a molecular weight of 432.82 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione
PubChem CID27312707
Molecular FormulaC18H17ClN6O5
Molecular Weight432.82 g/mol
Exact Mass432.09
IUPAC Name8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)n(C)c1=O
InChIInChI=1S/C18H17ClN6O5/c1-21-15-14(16(27)22(2)18(21)28)24(17(19)20-15)9-13(26)23-7-3-4-10-8-11(25(29)30)5-6-12(10)23/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyIUZSLSFAGLBZNS-UHFFFAOYSA-N
XLogP0.97
TPSA125.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 24526015
8-chloro-7-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 24665435
1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 26970890
7-chloro-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 24528444
5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27324232
8-chloro-1,3-dimethyl-7-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]purine-2,6-dione
CID 24530524
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 95900655
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione (CID 27312707) is 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCCc3cc([N+](=O)[O-])ccc32)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is IUZSLSFAGLBZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O5/c1-21-15-14(16(27)22(2)18(21)28)24(17(19)20-15)9-13(26)23-7-3-4-10-8-11(25(29)30)5-6-12(10)23/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 432.82 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 27312707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).