4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one

C22H22N6O4 — CID 159077698

IUPAC4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(CO)c3ccccc3)CC1)c([N+](=O)[O-])c(=O)n2C
InChIInChI=1S/C22H22N6O4/c1-23-18-9-8-16-19(24-18)20(21(28(31)32)22(30)25(16)2)27-12-10-26(11-13-27)17(14-29)15-6-4-3-5-7-15/h3-9,17,29H,10-14H2,2H3
InChIKeyKALNWKMSEKPXIP-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.25
Rot. Bonds5

About 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one

4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one (PubChem CID 159077698) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one
PubChem CID159077698
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CCN(C(CO)c3ccccc3)CC1)c([N+](=O)[O-])c(=O)n2C
InChIInChI=1S/C22H22N6O4/c1-23-18-9-8-16-19(24-18)20(21(28(31)32)22(30)25(16)2)27-12-10-26(11-13-27)17(14-29)15-6-4-3-5-7-15/h3-9,17,29H,10-14H2,2H3
InChIKeyKALNWKMSEKPXIP-UHFFFAOYSA-N
XLogP2.25
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 175508039
methyl 1-[bis(4-fluorophenyl)methyl]-4-(6-isocyano-1-methyl-3-nitro-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 153472719
[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
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-3-nitro-1,5-naphthyridin-2-one
CID 150897870
8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034212
4-(4-benzhydrylpiperazin-1-yl)-3-nitro-1-(4-oxopentyl)-1,5-naphthyridin-2-one
CID 151175980
8-[4-[(R)-(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034201
4-[4-[bis(4-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-isocyano-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 161254525
6-isocyano-1-methyl-4-[(3R)-3-methyl-4-(1-pyridin-2-ylethyl)piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 147457995
5-methyl-8-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 151107343

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The IUPAC name of 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one (CID 159077698) is 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1CCN(C(CO)c3ccccc3)CC1)c([N+](=O)[O-])c(=O)n2C.
What is the InChIKey of 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one?
The InChIKey is KALNWKMSEKPXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-23-18-9-8-16-19(24-18)20(21(28(31)32)22(30)25(16)2)27-12-10-26(11-13-27)17(14-29)15-6-4-3-5-7-15/h3-9,17,29H,10-14H2,2H3.
What are the key properties of 4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one?
4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one has a molecular weight of 434.46 g/mol, XLogP of 2.25, 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]-6-isocyano-1-methyl-3-nitro-1,5-naphthyridin-2-one is sourced from PubChem (CID 159077698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).