6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide

C65H74BrClN14O12 — CID 158316541

IUPAC6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide
SMILESCN1CC(=O)CC2=C1CCN(Cc1ccccc1)C2.CN1CC(=O)Cc2c[n+](Cc3ccccc3)ccc21.CN1CC(=O)Cc2cnccc21.COC(=O)CN.COC(=O)CNc1ccncc1[N+](=O)[O-].O=C1CNc2ccncc2C1.O=[N+]([O-])c1cnccc1Cl.[Br-]
InChIInChI=1S/C16H20N2O.C16H17N2O.C9H10N2O.C8H9N3O4.C8H8N2O.C5H3ClN2O2.C3H7NO2.BrH/c2*1-17-12-15(19)9-14-11-18(8-7-16(14)17)10-13-5-3-2-4-6-13;1-11-6-8(12)4-7-5-10-3-2-9(7)11;1-15-8(12)5-10-6-2-3-9-4-7(6)11(13)14;11-7-3-6-4-9-2-1-8(6)10-5-7;6-4-1-2-7-3-5(4)8(9)10;1-6-3(5)2-4;/h2-6H,7-12H2,1H3;2-8,11H,9-10,12H2,1H3;2-3,5H,4,6H2,1H3;2-4H,5H2,1H3,(H,9,10);1-2,4,10H,3,5H2;1-3H;2,4H2,1H3;1H/q;+1;;;;;;/p-1
InChIKeyHBXZDRYBBFTUNL-UHFFFAOYSA-M
MW1358.75 g/mol
LogP3.24
Rot. Bonds10

About 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide

6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide (PubChem CID 158316541) has the molecular formula C65H74BrClN14O12 and a molecular weight of 1358.75 g/mol. Its IUPAC name is 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide.

Molecular Properties

Compound Name6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide
PubChem CID158316541
Molecular FormulaC65H74BrClN14O12
Molecular Weight1358.75 g/mol
Exact Mass1356.45
IUPAC Name6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide
SMILESCN1CC(=O)CC2=C1CCN(Cc1ccccc1)C2.CN1CC(=O)Cc2c[n+](Cc3ccccc3)ccc21.CN1CC(=O)Cc2cnccc21.COC(=O)CN.COC(=O)CNc1ccncc1[N+](=O)[O-].O=C1CNc2ccncc2C1.O=[N+]([O-])c1cnccc1Cl.[Br-]
InChIInChI=1S/C16H20N2O.C16H17N2O.C9H10N2O.C8H9N3O4.C8H8N2O.C5H3ClN2O2.C3H7NO2.BrH/c2*1-17-12-15(19)9-14-11-18(8-7-16(14)17)10-13-5-3-2-4-6-13;1-11-6-8(12)4-7-5-10-3-2-9(7)11;1-15-8(12)5-10-6-2-3-9-4-7(6)11(13)14;11-7-3-6-4-9-2-1-8(6)10-5-7;6-4-1-2-7-3-5(4)8(9)10;1-6-3(5)2-4;/h2-6H,7-12H2,1H3;2-8,11H,9-10,12H2,1H3;2-3,5H,4,6H2,1H3;2-4H,5H2,1H3,(H,9,10);1-2,4,10H,3,5H2;1-3H;2,4H2,1H3;1H/q;+1;;;;;;/p-1
InChIKeyHBXZDRYBBFTUNL-UHFFFAOYSA-M
XLogP3.24
TPSA325.64 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.75
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide?
The IUPAC name of 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide (CID 158316541) is 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide.
What is the SMILES notation for 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide?
The canonical SMILES for 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide is CN1CC(=O)CC2=C1CCN(Cc1ccccc1)C2.CN1CC(=O)Cc2c[n+](Cc3ccccc3)ccc21.CN1CC(=O)Cc2cnccc21.COC(=O)CN.COC(=O)CNc1ccncc1[N+](=O)[O-].O=C1CNc2ccncc2C1.O=[N+]([O-])c1cnccc1Cl.[Br-].
What is the InChIKey of 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide?
The InChIKey is HBXZDRYBBFTUNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O.C16H17N2O.C9H10N2O.C8H9N3O4.C8H8N2O.C5H3ClN2O2.C3H7NO2.BrH/c2*1-17-12-15(19)9-14-11-18(8-7-16(14)17)10-13-5-3-2-4-6-13;1-11-6-8(12)4-7-5-10-3-2-9(7)11;1-15-8(12)5-10-6-2-3-9-4-7(6)11(13)14;11-7-3-6-4-9-2-1-8(6)10-5-7;6-4-1-2-7-3-5(4)8(9)10;1-6-3(5)2-4;/h2-6H,7-12H2,1H3;2-8,11H,9-10,12H2,1H3;2-3,5H,4,6H2,1H3;2-4H,5H2,1H3,(H,9,10);1-2,4,10H,3,5H2;1-3H;2,4H2,1H3;1H/q;+1;;;;;;/p-1.
What are the key properties of 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide?
6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide has a molecular weight of 1358.75 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-methyl-2,4-dihydro-1,6-naphthyridin-6-ium-3-one;6-benzyl-1-methyl-4,5,7,8-tetrahydro-2H-1,6-naphthyridin-3-one;4-chloro-3-nitropyridine;2,4-dihydro-1H-1,6-naphthyridin-3-one;methyl 2-aminoacetate;1-methyl-2,4-dihydro-1,6-naphthyridin-3-one;methyl 2-[(3-nitro-4-pyridinyl)amino]acetate;bromide is sourced from PubChem (CID 158316541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).