bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine

C89H127N17O20 — CID 158377552

IUPACbis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
SMILESC1CCNC1.CC(C)(C)/C(C=O)=C/O.CCOC(=O)C[N+](=O)[O-].CN.CNC(=O)C[N+](=O)[O-].Cn1c(C(=O)O)cc2cccc(Oc3ccncc3)c21.Cn1cc(C(C)(C)C)cc(N)c1=O.Cn1cc(C(C)(C)C)cc(N)c1=O.Cn1cc(C(C)(C)C)cc(NC(=O)c2cc3cccc(Oc4ccncc4)c3n2C)c1=O.Cn1cc(C(C)(C)C)cc([N+](=O)[O-])c1=O.[H][2H].[H][H]
InChIInChI=1S/C25H26N4O3.C15H12N2O3.C10H14N2O3.2C10H16N2O.C7H12O2.C4H7NO4.C4H9N.C3H6N2O3.CH5N.2H2/c1-25(2,3)17-14-19(24(31)28(4)15-17)27-23(30)20-13-16-7-6-8-21(22(16)29(20)5)32-18-9-11-26-12-10-18;1-17-12(15(18)19)9-10-3-2-4-13(14(10)17)20-11-5-7-16-8-6-11;1-10(2,3)7-5-8(12(14)15)9(13)11(4)6-7;2*1-10(2,3)7-5-8(11)9(13)12(4)6-7;1-7(2,3)6(4-8)5-9;1-2-9-4(6)3-5(7)8;1-2-4-5-3-1;1-4-3(6)2-5(7)8;1-2;;/h6-15H,1-5H3,(H,27,30);2-9H,1H3,(H,18,19);5-6H,1-4H3;2*5-6H,11H2,1-4H3;4-5,8H,1-3H3;2-3H2,1H3;5H,1-4H2;2H2,1H3,(H,4,6);2H2,1H3;2*1H/b;;;;;6-4+;;;;;;/i;;;;;;;;;;1+1;
InChIKeyGVJUALWWPQCUGG-LYSQPKEUSA-N
MW1756.10 g/mol
LogP12.74
Rot. Bonds14

About bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine

bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine (PubChem CID 158377552) has the molecular formula C89H127N17O20 and a molecular weight of 1756.10 g/mol. Its IUPAC name is bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine.

Molecular Properties

Compound Namebis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
PubChem CID158377552
Molecular FormulaC89H127N17O20
Molecular Weight1756.10 g/mol
Exact Mass1754.95
IUPAC Namebis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
SMILESC1CCNC1.CC(C)(C)/C(C=O)=C/O.CCOC(=O)C[N+](=O)[O-].CN.CNC(=O)C[N+](=O)[O-].Cn1c(C(=O)O)cc2cccc(Oc3ccncc3)c21.Cn1cc(C(C)(C)C)cc(N)c1=O.Cn1cc(C(C)(C)C)cc(N)c1=O.Cn1cc(C(C)(C)C)cc(NC(=O)c2cc3cccc(Oc4ccncc4)c3n2C)c1=O.Cn1cc(C(C)(C)C)cc([N+](=O)[O-])c1=O.[H][2H].[H][H]
InChIInChI=1S/C25H26N4O3.C15H12N2O3.C10H14N2O3.2C10H16N2O.C7H12O2.C4H7NO4.C4H9N.C3H6N2O3.CH5N.2H2/c1-25(2,3)17-14-19(24(31)28(4)15-17)27-23(30)20-13-16-7-6-8-21(22(16)29(20)5)32-18-9-11-26-12-10-18;1-17-12(15(18)19)9-10-3-2-4-13(14(10)17)20-11-5-7-16-8-6-11;1-10(2,3)7-5-8(12(14)15)9(13)11(4)6-7;2*1-10(2,3)7-5-8(11)9(13)12(4)6-7;1-7(2,3)6(4-8)5-9;1-2-9-4(6)3-5(7)8;1-2-4-5-3-1;1-4-3(6)2-5(7)8;1-2;;/h6-15H,1-5H3,(H,27,30);2-9H,1H3,(H,18,19);5-6H,1-4H3;2*5-6H,11H2,1-4H3;4-5,8H,1-3H3;2-3H2,1H3;5H,1-4H2;2H2,1H3,(H,4,6);2H2,1H3;2*1H/b;;;;;6-4+;;;;;;/i;;;;;;;;;;1+1;
InChIKeyGVJUALWWPQCUGG-LYSQPKEUSA-N
XLogP12.74
TPSA520.71 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.10
LogP ≤ 512.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine with MolForge

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Launch Full Analysis

Related Compounds

2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-pyridinyl]methyl]acetamide
CID 121272673
1-Methyl-7-[[2-(4-methylpiperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxylic acid
CID 22025167
1-Methyl-7-[[2-(piperazine-1-carbonyl)-4-pyridinyl]oxy]indole-2-carboxylic acid
CID 22025208
1-Methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxylic acid
CID 22025214
7-[[2-[2-(Dimethylamino)ethylcarbamoyl]-4-pyridinyl]oxy]-1-methylindole-2-carboxylic acid
CID 69318498
N-[3-tert-butyl-6-methoxy-5-[2-(methylamino)-2-oxoethyl]cyclohepta-2,4-dien-1-yl]-1-methyl-7-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]indole-2-carboxamide;N,N-dimethylethanamine;ethane
CID 143004283
bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;methane;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine
CID 157976483
4-(methoxymethyl)-6-(2-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid;4-(methoxymethyl)-6-(4-nitrophenoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 158031018
bis(1-(3-amino-5-tert-butyl-2-methoxyphenyl)pyrrolidin-2-one);1-bromo-5-tert-butyl-2-methoxy-3-nitrobenzene;1-(5-tert-butyl-2-methoxy-3-nitrophenyl)pyrrolidin-2-one;N-[5-tert-butyl-2-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;carbanide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;palladium;pyrrolidin-2-one
CID 158652110
5-tert-butyl-2-chloro-3-nitropyridine;5-tert-butyl-2-methyl-3-nitropyridine;bis(5-tert-butyl-2-methylpyridin-3-amine);N-(5-tert-butyl-2-methyl-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;methane;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 159066957
3-amino-5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-3-nitro-1H-pyridin-2-one;N-(5-tert-butyl-2-oxo-1H-pyridin-3-yl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen
CID 159086698
acetonitrile;tert-butyl 2-acetyl-7-[(2,4-difluorophenyl)methoxy]-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-2-ethyl-5-fluoroindole-1-carboxylate;tert-butyl 7-[(2,4-difluorophenyl)methoxy]-5-fluoro-2-(hydroxymethyl)indole-1-carboxylate;1-[7-[(2,4-difluorophenyl)methoxy]-5-fluoro-1H-indol-2-yl]ethanone;methane;3-nitro-1H-pyridin-2-one
CID 159153584

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine?
The IUPAC name of bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine (CID 158377552) is bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine.
What is the SMILES notation for bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine?
The canonical SMILES for bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine is C1CCNC1.CC(C)(C)/C(C=O)=C/O.CCOC(=O)C[N+](=O)[O-].CN.CNC(=O)C[N+](=O)[O-].Cn1c(C(=O)O)cc2cccc(Oc3ccncc3)c21.Cn1cc(C(C)(C)C)cc(N)c1=O.Cn1cc(C(C)(C)C)cc(N)c1=O.Cn1cc(C(C)(C)C)cc(NC(=O)c2cc3cccc(Oc4ccncc4)c3n2C)c1=O.Cn1cc(C(C)(C)C)cc([N+](=O)[O-])c1=O.[H][2H].[H][H].
What is the InChIKey of bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine?
The InChIKey is GVJUALWWPQCUGG-LYSQPKEUSA-N. The full InChI is InChI=1S/C25H26N4O3.C15H12N2O3.C10H14N2O3.2C10H16N2O.C7H12O2.C4H7NO4.C4H9N.C3H6N2O3.CH5N.2H2/c1-25(2,3)17-14-19(24(31)28(4)15-17)27-23(30)20-13-16-7-6-8-21(22(16)29(20)5)32-18-9-11-26-12-10-18;1-17-12(15(18)19)9-10-3-2-4-13(14(10)17)20-11-5-7-16-8-6-11;1-10(2,3)7-5-8(12(14)15)9(13)11(4)6-7;2*1-10(2,3)7-5-8(11)9(13)12(4)6-7;1-7(2,3)6(4-8)5-9;1-2-9-4(6)3-5(7)8;1-2-4-5-3-1;1-4-3(6)2-5(7)8;1-2;;/h6-15H,1-5H3,(H,27,30);2-9H,1H3,(H,18,19);5-6H,1-4H3;2*5-6H,11H2,1-4H3;4-5,8H,1-3H3;2-3H2,1H3;5H,1-4H2;2H2,1H3,(H,4,6);2H2,1H3;2*1H/b;;;;;6-4+;;;;;;/i;;;;;;;;;;1+1;.
What are the key properties of bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine?
bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine has a molecular weight of 1756.10 g/mol, XLogP of 12.74, 14 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-amino-5-tert-butyl-1-methylpyridin-2-one);5-tert-butyl-1-methyl-3-nitropyridin-2-one;N-(5-tert-butyl-1-methyl-2-oxo-3-pyridinyl)-1-methyl-7-pyridin-4-yloxyindole-2-carboxamide;deuterium monohydride;ethyl 2-nitroacetate;(2Z)-2-(hydroxymethylidene)-3,3-dimethylbutanal;methanamine;N-methyl-2-nitroacetamide;1-methyl-7-pyridin-4-yloxyindole-2-carboxylic acid;molecular hydrogen;pyrrolidine is sourced from PubChem (CID 158377552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).