lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid

C55H58AlBClLiN12O19 — CID 158619695

IUPAClithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cccc1B(O)O.COC(=O)c1cnc(-c2cccn2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)[nH]c(=O)n1cccc21.O=c1[nH]c2cc(CO)cnc2c2cccn12.[AlH3].[H-].[Li+]
InChIInChI=1S/C16H17N3O6.C12H9N3O3.C11H9N3O2.C9H14BNO4.C7H5ClN2O4.Al.Li.4H/c1-16(2,3)25-15(21)18-7-5-6-11(18)13-12(19(22)23)8-10(9-17-13)14(20)24-4;1-18-11(16)7-5-8-10(13-6-7)9-3-2-4-15(9)12(17)14-8;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;;;;/h5-9H,1-4H3;2-6H,1H3,(H,14,17);1-5,15H,6H2,(H,13,16);4-6,13-14H,1-3H3;2-3H,1H3;;;;;;/q;;;;;;+1;;;;-1
InChIKeyRYOFXISGRPIVEG-UHFFFAOYSA-N
MW1271.32 g/mol
LogP1.97
Rot. Bonds8

About lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid

lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid (PubChem CID 158619695) has the molecular formula C55H58AlBClLiN12O19 and a molecular weight of 1271.32 g/mol. Its IUPAC name is lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid.

Molecular Properties

Compound Namelithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
PubChem CID158619695
Molecular FormulaC55H58AlBClLiN12O19
Molecular Weight1271.32 g/mol
Exact Mass1270.37
IUPAC Namelithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cccc1B(O)O.COC(=O)c1cnc(-c2cccn2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)[nH]c(=O)n1cccc21.O=c1[nH]c2cc(CO)cnc2c2cccn12.[AlH3].[H-].[Li+]
InChIInChI=1S/C16H17N3O6.C12H9N3O3.C11H9N3O2.C9H14BNO4.C7H5ClN2O4.Al.Li.4H/c1-16(2,3)25-15(21)18-7-5-6-11(18)13-12(19(22)23)8-10(9-17-13)14(20)24-4;1-18-11(16)7-5-8-10(13-6-7)9-3-2-4-15(9)12(17)14-8;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;;;;/h5-9H,1-4H3;2-6H,1H3,(H,14,17);1-5,15H,6H2,(H,13,16);4-6,13-14H,1-3H3;2-3H,1H3;;;;;;/q;;;;;;+1;;;;-1
InChIKeyRYOFXISGRPIVEG-UHFFFAOYSA-N
XLogP1.97
TPSA414.43 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.32
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(ethylcarbamoyl)-2-methylphenyl]piperazine-1-carboxylate;ethanamine;N-ethyl-3-methyl-4-[4-[(7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-11-yl)methyl]piperazin-1-yl]benzamide;N-ethyl-3-methyl-4-piperazin-1-ylbenzamide;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;3-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 159792857
tert-butyl 2-(3-nitro-1H-indol-2-yl)pyrrole-1-carboxylate
CID 46210827
2-chloro-5-(1-methoxyethenyl)-3-nitropyridine;ethane
CID 144796230
methyl 3-ethyl-2,4-dioxo-1H-pyrido[3,2-d]pyrimidine-7-carboxylate
CID 168900268
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 6-[[(E)-4-aminobut-2-enyl]amino]-5-nitropyridine-3-carboxylate;methyl 6-[[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-2-enyl]amino]-5-nitropyridine-3-carboxylate;trihydrochloride
CID 157310695
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
methyl 5-nitro-6-phenylmethoxysulfanylpyridine-3-carboxylate
CID 138705201
methyl 6-(2-morpholin-4-ylethylamino)-5-nitropyridine-3-carboxylate
CID 24903170
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 13-chloro-11-[(3-fluorophenyl)methyl]-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118471299
methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 75519039

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The IUPAC name of lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid (CID 158619695) is lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid.
What is the SMILES notation for lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The canonical SMILES for lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid is CC(C)(C)OC(=O)n1cccc1B(O)O.COC(=O)c1cnc(-c2cccn2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.COC(=O)c1cnc(Cl)c([N+](=O)[O-])c1.COC(=O)c1cnc2c(c1)[nH]c(=O)n1cccc21.O=c1[nH]c2cc(CO)cnc2c2cccn12.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The InChIKey is RYOFXISGRPIVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6.C12H9N3O3.C11H9N3O2.C9H14BNO4.C7H5ClN2O4.Al.Li.4H/c1-16(2,3)25-15(21)18-7-5-6-11(18)13-12(19(22)23)8-10(9-17-13)14(20)24-4;1-18-11(16)7-5-8-10(13-6-7)9-3-2-4-15(9)12(17)14-8;15-6-7-4-8-10(12-5-7)9-2-1-3-14(9)11(16)13-8;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14;1-14-7(11)4-2-5(10(12)13)6(8)9-3-4;;;;;;/h5-9H,1-4H3;2-6H,1H3,(H,14,17);1-5,15H,6H2,(H,13,16);4-6,13-14H,1-3H3;2-3H,1H3;;;;;;/q;;;;;;+1;;;;-1.
What are the key properties of lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid has a molecular weight of 1271.32 g/mol, XLogP of 1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;hydride;11-(hydroxymethyl)-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methyl 6-chloro-5-nitropyridine-3-carboxylate;methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-5-nitropyridine-3-carboxylate;methyl 7-oxo-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaene-11-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid is sourced from PubChem (CID 158619695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).