4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one

C23H21N5O3 — CID 150203316

IUPAC4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one
SMILESO=c1[nH]c2cccnc2c(N2CCN(Cc3cccc4ccccc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H21N5O3/c29-23-22(28(30)31)21(20-19(25-23)9-4-10-24-20)27-13-11-26(12-14-27)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-10H,11-15H2,(H,25,29)
InChIKeyFPYHHAGZALBIPD-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.31
Rot. Bonds4

About 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one

4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one (PubChem CID 150203316) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one
PubChem CID150203316
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one
SMILESO=c1[nH]c2cccnc2c(N2CCN(Cc3cccc4ccccc34)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H21N5O3/c29-23-22(28(30)31)21(20-19(25-23)9-4-10-24-20)27-13-11-26(12-14-27)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-10H,11-15H2,(H,25,29)
InChIKeyFPYHHAGZALBIPD-UHFFFAOYSA-N
XLogP3.31
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
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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Related Compounds

1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
CID 16608785
3-[3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 17430756
1-(naphthalen-1-ylmethyl)-4-pyridin-3-ylpiperazine
CID 146025672
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845
4-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]-2H-phthalazin-1-one
CID 16622943
1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 9109597
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline
CID 134017908
5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52673877

Frequently Asked Questions

What is the IUPAC name of 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one?
The IUPAC name of 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one (CID 150203316) is 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one is O=c1[nH]c2cccnc2c(N2CCN(Cc3cccc4ccccc34)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one?
The InChIKey is FPYHHAGZALBIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c29-23-22(28(30)31)21(20-19(25-23)9-4-10-24-20)27-13-11-26(12-14-27)15-17-7-3-6-16-5-1-2-8-18(16)17/h1-10H,11-15H2,(H,25,29).
What are the key properties of 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one?
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one has a molecular weight of 415.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitro-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 150203316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).