1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

C17H16N6O4 — CID 26970890

IUPAC1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)cnc21
InChIInChI=1S/C17H16N6O4/c1-20-16-13(8-19-20)17(25)21(10-18-16)9-15(24)22-6-2-3-11-7-12(23(26)27)4-5-14(11)22/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyACNBKGSBKLAAMI-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.02
Rot. Bonds3

About 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 26970890) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID26970890
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)n(CC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)cnc21
InChIInChI=1S/C17H16N6O4/c1-20-16-13(8-19-20)17(25)21(10-18-16)9-15(24)22-6-2-3-11-7-12(23(26)27)4-5-14(11)22/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyACNBKGSBKLAAMI-UHFFFAOYSA-N
XLogP1.02
TPSA116.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559360
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
6-methyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 24527265
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27939954
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-nitrophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 46426295
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41493030
8-chloro-1,3-dimethyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]purine-2,6-dione
CID 27312707
6-methyl-3-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 27353527
1-(4-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16798461
1-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16799450
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 26970890) is 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)n(CC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)cnc21.
What is the InChIKey of 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ACNBKGSBKLAAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-20-16-13(8-19-20)17(25)21(10-18-16)9-15(24)22-6-2-3-11-7-12(23(26)27)4-5-14(11)22/h4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 368.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 26970890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).