CID 159371037

C50H55BN6O19 — CID 159371037

IUPAC—
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.CC1=C(C(=O)OCOC(=O)C(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.CC1=C(C(=O)OCOC(=O)C(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.[B]C
InChIInChI=1S/2C18H20N2O7.C13H12N2O5.CH3B/c2*1-10(2)17(22)26-9-27-18(23)16-11(3)19-15(21)8-14(16)12-5-4-6-13(7-12)20(24)25;1-7-12(13(17)18)10(6-11(16)14-7)8-3-2-4-9(5-8)15(19)20;1-2/h2*4-7,10,14H,8-9H2,1-3H3,(H,19,21);2-5,10H,6H2,1H3,(H,14,16)(H,17,18);1H3
InChIKeyXKGDSZNVCSMAKL-UHFFFAOYSA-N
MW1054.82 g/mol
LogP6.10
Rot. Bonds15

About CID 159371037

CID 159371037 (PubChem CID 159371037) has the molecular formula C50H55BN6O19 and a molecular weight of 1054.82 g/mol.

Molecular Properties

Compound NameCID 159371037
PubChem CID159371037
Molecular FormulaC50H55BN6O19
Molecular Weight1054.82 g/mol
Exact Mass1054.36
IUPAC Name—
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.CC1=C(C(=O)OCOC(=O)C(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.CC1=C(C(=O)OCOC(=O)C(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.[B]C
InChIInChI=1S/2C18H20N2O7.C13H12N2O5.CH3B/c2*1-10(2)17(22)26-9-27-18(23)16-11(3)19-15(21)8-14(16)12-5-4-6-13(7-12)20(24)25;1-7-12(13(17)18)10(6-11(16)14-7)8-3-2-4-9(5-8)15(19)20;1-2/h2*4-7,10,14H,8-9H2,1-3H3,(H,19,21);2-5,10H,6H2,1H3,(H,14,16)(H,17,18);1H3
InChIKeyXKGDSZNVCSMAKL-UHFFFAOYSA-N
XLogP6.10
TPSA359.22 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.82
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774
2-ethylsulfanylethyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060745
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
ethyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 757835
2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70082601
2-phenylethyl (4S)-4-(2-chloro-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1269148
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7297665

Frequently Asked Questions

What is the IUPAC name of CID 159371037?
The IUPAC name of CID 159371037 (CID 159371037) is not available.
What is the SMILES notation for CID 159371037?
The canonical SMILES for CID 159371037 is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.CC1=C(C(=O)OCOC(=O)C(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.CC1=C(C(=O)OCOC(=O)C(C)C)C(c2cccc([N+](=O)[O-])c2)CC(=O)N1.[B]C.
What is the InChIKey of CID 159371037?
The InChIKey is XKGDSZNVCSMAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N2O7.C13H12N2O5.CH3B/c2*1-10(2)17(22)26-9-27-18(23)16-11(3)19-15(21)8-14(16)12-5-4-6-13(7-12)20(24)25;1-7-12(13(17)18)10(6-11(16)14-7)8-3-2-4-9(5-8)15(19)20;1-2/h2*4-7,10,14H,8-9H2,1-3H3,(H,19,21);2-5,10H,6H2,1H3,(H,14,16)(H,17,18);1H3.
What are the key properties of CID 159371037?
CID 159371037 has a molecular weight of 1054.82 g/mol, XLogP of 6.10, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159371037 is sourced from PubChem (CID 159371037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).