4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one

C21H23N5O4 — CID 175508039

IUPAC4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(CO)c3ccccc3)CC2)c2ncccc21
InChIInChI=1S/C21H23N5O4/c1-23-16-8-5-9-22-18(16)19(20(21(23)28)26(29)30)25-12-10-24(11-13-25)17(14-27)15-6-3-2-4-7-15/h2-9,17,27H,10-14H2,1H3
InChIKeyXPTXQUCEKIJAPL-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.70
Rot. Bonds5

About 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one

4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one (PubChem CID 175508039) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
PubChem CID175508039
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
SMILESCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(CO)c3ccccc3)CC2)c2ncccc21
InChIInChI=1S/C21H23N5O4/c1-23-16-8-5-9-22-18(16)19(20(21(23)28)26(29)30)25-12-10-24(11-13-25)17(14-27)15-6-3-2-4-7-15/h2-9,17,27H,10-14H2,1H3
InChIKeyXPTXQUCEKIJAPL-UHFFFAOYSA-N
XLogP1.70
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
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

4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 159077698
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 150897870
4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one
CID 151175980
[8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridin-2-yl]-tert-butylcarbamic acid
CID 170172884
6-bromo-4-[4-[(2-fluoro-4-methylphenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 151052297
8-[4-[(R)-(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034228
1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543785
8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034212
8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034201
azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane
CID 161362811
4-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 7157876
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one
CID 150203316

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The IUPAC name of 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one (CID 175508039) is 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one is Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(CO)c3ccccc3)CC2)c2ncccc21.
What is the InChIKey of 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The InChIKey is XPTXQUCEKIJAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-23-16-8-5-9-22-18(16)19(20(21(23)28)26(29)30)25-12-10-24(11-13-25)17(14-27)15-6-3-2-4-7-15/h2-9,17,27H,10-14H2,1H3.
What are the key properties of 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one?
4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one has a molecular weight of 409.45 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one is sourced from PubChem (CID 175508039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).