3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid

C14H15N5O5 — CID 175186418

IUPAC3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])cnc3cnccc23)C(CO)C1
InChIInChI=1S/C14H15N5O5/c20-8-9-7-17(14(21)22)3-4-18(9)13-10-1-2-15-5-11(10)16-6-12(13)19(23)24/h1-2,5-6,9,20H,3-4,7-8H2,(H,21,22)
InChIKeyGHWYWJKBNHBKCF-UHFFFAOYSA-N
MW333.30 g/mol
LogP0.70
Rot. Bonds3

About 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid

3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid (PubChem CID 175186418) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid
PubChem CID175186418
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])cnc3cnccc23)C(CO)C1
InChIInChI=1S/C14H15N5O5/c20-8-9-7-17(14(21)22)3-4-18(9)13-10-1-2-15-5-11(10)16-6-12(13)19(23)24/h1-2,5-6,9,20H,3-4,7-8H2,(H,21,22)
InChIKeyGHWYWJKBNHBKCF-UHFFFAOYSA-N
XLogP0.70
TPSA132.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid (CID 175186418) is 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2c([N+](=O)[O-])cnc3cnccc23)C(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is GHWYWJKBNHBKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O5/c20-8-9-7-17(14(21)22)3-4-18(9)13-10-1-2-15-5-11(10)16-6-12(13)19(23)24/h1-2,5-6,9,20H,3-4,7-8H2,(H,21,22).
What are the key properties of 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid?
3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 333.30 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175186418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).