sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide

C76H101ClFN8NaO14 — CID 161128854

IUPACsodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide
SMILESC.CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCC)c1C.CCOC(C)c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cccn12.CCOC(C)c1c(C)c(C(=O)O)cc2cccn12.Cc1cc(C)c(CNCl)c(=O)[nH]1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C22H27N3O3.C16H21NO3.2C14H17NO3.C8H11ClN2O.CH3F.CH4.Na.H2O/c1-6-28-16(5)20-15(4)18(11-17-8-7-9-25(17)20)21(26)23-12-19-13(2)10-14(3)24-22(19)27;1-5-19-12(4)15-11(3)14(16(18)20-6-2)10-13-8-7-9-17(13)15;1-4-18-10(3)13-9(2)12(14(16)17)8-11-6-5-7-15(11)13;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;1-2;;;/h7-11,16H,6,12H2,1-5H3,(H,23,26)(H,24,27);7-10,12H,5-6H2,1-4H3;5-8,10H,4H2,1-3H3,(H,16,17);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1H3;1H4;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;
InChIKeyULXKJOCZQUMNQJ-MQTHTPQTSA-M
MW1429.13 g/mol
LogP11.91
Rot. Bonds20

About sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide

sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide (PubChem CID 161128854) has the molecular formula C76H101ClFN8NaO14 and a molecular weight of 1429.13 g/mol. Its IUPAC name is sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide.

Molecular Properties

Compound Namesodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide
PubChem CID161128854
Molecular FormulaC76H101ClFN8NaO14
Molecular Weight1429.13 g/mol
Exact Mass1427.71
IUPAC Namesodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide
SMILESC.CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCC)c1C.CCOC(C)c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cccn12.CCOC(C)c1c(C)c(C(=O)O)cc2cccn12.Cc1cc(C)c(CNCl)c(=O)[nH]1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C22H27N3O3.C16H21NO3.2C14H17NO3.C8H11ClN2O.CH3F.CH4.Na.H2O/c1-6-28-16(5)20-15(4)18(11-17-8-7-9-25(17)20)21(26)23-12-19-13(2)10-14(3)24-22(19)27;1-5-19-12(4)15-11(3)14(16(18)20-6-2)10-13-8-7-9-17(13)15;1-4-18-10(3)13-9(2)12(14(16)17)8-11-6-5-7-15(11)13;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;1-2;;;/h7-11,16H,6,12H2,1-5H3,(H,23,26)(H,24,27);7-10,12H,5-6H2,1-4H3;5-8,10H,4H2,1-3H3,(H,16,17);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1H3;1H4;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;
InChIKeyULXKJOCZQUMNQJ-MQTHTPQTSA-M
XLogP11.91
TPSA292.31 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001429.13
LogP ≤ 511.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide with MolForge

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Related Compounds

sodium;1-(6-amino-3-pyridinyl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;propan-2-yl 1-(6-amino-3-pyridinyl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;hydroxide
CID 157500178
sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(2-methyl-3-pyridinyl)indolizine-7-carboxylic acid;N-[1-(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)ethyl]-6-methyl-1-(2-methyl-3-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;(2-methyl-3-pyridinyl)boronic acid;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(2-methyl-3-pyridinyl)indolizine-7-carboxylate;hydroxide
CID 158361913
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;1-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;1-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methylindolizine-7-carboxylate;hydrochloride
CID 158910214
sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]indolizine-7-carboxamide;6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;hydroxide
CID 159040177
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(2-propan-2-yl-4-pyridinyl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(2-propan-2-yl-4-pyridinyl)indolizine-7-carboxylate;hydrochloride
CID 159369975
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride
CID 159627072
sodium;3-[(chloroamino)methyl]-4-methoxy-6-methyl-1H-pyridin-2-one;5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-ethyl-4-pyridinyl)-6-methylindolizine-7-carboxylic acid;(2-ethyl-4-pyridinyl)boronic acid;1-(2-ethyl-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;propan-2-yl 1-bromo-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-1-(2-ethyl-4-pyridinyl)-6-methylindolizine-7-carboxylate;hydroxide
CID 159813741
5-[1-ethoxy-3-[5-[[[5-(1-ethoxyethyl)-6-methylindolizine-7-carbonyl]amino]methyl]-4-methyl-6-oxo-1H-pyridin-2-yl]propyl]-6-methylindolizine-7-carboxylic acid
CID 134340583
N-[[6-[3-(7-formyl-6-methylindolizin-5-yl)-3-prop-2-enoxypropyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-6-methyl-5-(1-prop-2-enoxyethyl)indolizine-7-carboxamide
CID 134340903
sodium;3-bromocyclohexene;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;5-(1-cyclohex-2-en-1-yloxyethyl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylindolizine-7-carboxamide;5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-cyclohex-2-en-1-yloxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide
CID 157090326
deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-1-(3-morpholin-4-ylphenyl)indolizine-7-carboxamide;methane;6-methyl-5-(1-morpholin-4-ylethyl)-1-(3-morpholin-4-ylphenyl)indolizine-7-carboxylic acid
CID 157231445
lithium;3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;iodomethane;6-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylic acid;oxolane;propan-2-yl 6-methyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(1-morpholin-4-ylethyl)indolizine-7-carboxylate;propan-2-yl 6-methyl-5-(1-morpholin-4-ylethyl)-2-(6-piperazin-1-yl-3-pyridinyl)indolizine-7-carboxylate;hydroxide;hydrochloride
CID 157481344

Frequently Asked Questions

What is the IUPAC name of sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide?
The IUPAC name of sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide (CID 161128854) is sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide.
What is the SMILES notation for sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide?
The canonical SMILES for sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide is C.CCOC(=O)c1cc2cccn2c(C(C)O)c1C.CCOC(=O)c1cc2cccn2c(C(C)OCC)c1C.CCOC(C)c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc2cccn12.CCOC(C)c1c(C)c(C(=O)O)cc2cccn12.Cc1cc(C)c(CNCl)c(=O)[nH]1.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide?
The InChIKey is ULXKJOCZQUMNQJ-MQTHTPQTSA-M. The full InChI is InChI=1S/C22H27N3O3.C16H21NO3.2C14H17NO3.C8H11ClN2O.CH3F.CH4.Na.H2O/c1-6-28-16(5)20-15(4)18(11-17-8-7-9-25(17)20)21(26)23-12-19-13(2)10-14(3)24-22(19)27;1-5-19-12(4)15-11(3)14(16(18)20-6-2)10-13-8-7-9-17(13)15;1-4-18-10(3)13-9(2)12(14(16)17)8-11-6-5-7-15(11)13;1-4-18-14(17)12-8-11-6-5-7-15(11)13(9(12)2)10(3)16;1-5-3-6(2)11-8(12)7(5)4-10-9;1-2;;;/h7-11,16H,6,12H2,1-5H3,(H,23,26)(H,24,27);7-10,12H,5-6H2,1-4H3;5-8,10H,4H2,1-3H3,(H,16,17);5-8,10,16H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);1H3;1H4;;1H2/q;;;;;;;+1;/p-1/i;;;;;1D;;;.
What are the key properties of sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide?
sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide has a molecular weight of 1429.13 g/mol, XLogP of 11.91, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-ethoxyethyl)-6-methylindolizine-7-carboxamide;5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylic acid;ethyl 5-(1-ethoxyethyl)-6-methylindolizine-7-carboxylate;ethyl 5-(1-hydroxyethyl)-6-methylindolizine-7-carboxylate;methane;hydroxide is sourced from PubChem (CID 161128854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).