4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid

C18H19N5O5 — CID 146468760

IUPAC4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C2C=C(c3[nH]c(=O)c4cccnc4c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C18H19N5O5/c24-17-13-2-1-5-19-15(13)16(23(27)28)14(20-17)11-3-4-12(10-11)21-6-8-22(9-7-21)18(25)26/h1-2,5,10,12H,3-4,6-9H2,(H,20,24)(H,25,26)
InChIKeyHHWAMWRNZWFYHS-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.67
Rot. Bonds3

About 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid

4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid (PubChem CID 146468760) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid
PubChem CID146468760
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C2C=C(c3[nH]c(=O)c4cccnc4c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C18H19N5O5/c24-17-13-2-1-5-19-15(13)16(23(27)28)14(20-17)11-3-4-12(10-11)21-6-8-22(9-7-21)18(25)26/h1-2,5,10,12H,3-4,6-9H2,(H,20,24)(H,25,26)
InChIKeyHHWAMWRNZWFYHS-UHFFFAOYSA-N
XLogP1.67
TPSA132.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid (CID 146468760) is 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C2C=C(c3[nH]c(=O)c4cccnc4c3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid?
The InChIKey is HHWAMWRNZWFYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c24-17-13-2-1-5-19-15(13)16(23(27)28)14(20-17)11-3-4-12(10-11)21-6-8-22(9-7-21)18(25)26/h1-2,5,10,12H,3-4,6-9H2,(H,20,24)(H,25,26).
What are the key properties of 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid?
4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid has a molecular weight of 385.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-nitro-5-oxo-6H-1,6-naphthyridin-7-yl)cyclopent-2-en-1-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146468760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).