sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide

C112H133ClFN18NaO13 — CID 158381243

About sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide

sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide (PubChem CID 158381243) has the molecular formula C112H133ClFN18NaO13 and a molecular weight of 2017.86 g/mol. Its IUPAC name is sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide
• PubChem CID: 158381243
• Molecular Formula: C112H133ClFN18NaO13
• Molecular Weight: 2017.86 g/mol
• Exact Mass: 2015.99
• IUPAC Name: sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide
• SMILES: Cc1c(OC=O)cc2cccn2c1N(C)C1CCOCC1.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(N(C)C3CCOCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.N#CC/C(C#N)=C\C1=CC=CC1.O=C1CCOCC1.O=CC1=CC=CC1.[2H]CF.[C-]#[N+]c1cc2cccn2c(CC2CCOCC2)c1C.[C-]#[N+]c1cc2cccn2c(N(C)C2CCOCC2)c1C.[C-]#[N+]c1cc2cccn2c(N)c1C.[Na+].[OH-]
• InChI: InChI=1S/C24H30N4O3.C16H19N3O.C16H20N2O3.C16H18N2O.C10H9N3.C10H8N2.C8H11ClN2O.C6H6O.C5H8O2.CH3F.Na.H2O/c1-15-12-16(2)26-23(30)21(15)14-25-22(29)20-13-19-6-5-9-28(19)24(17(20)3)27(4)18-7-10-31-11-8-18;1-12-15(17-2)11-14-5-4-8-19(14)16(12)18(3)13-6-9-20-10-7-13;1-12-15(21-11-19)10-14-4-3-7-18(14)16(12)17(2)13-5-8-20-9-6-13;1-12-15(17-2)11-14-4-3-7-18(14)16(12)10-13-5-8-19-9-6-13;1-7-9(12-2)6-8-4-3-5-13(8)10(7)11;11-6-5-10(8-12)7-9-3-1-2-4-9;1-5-3-6(2)11-8(12)7(5)4-10-9;7-5-6-3-1-2-4-6;6-5-1-3-7-4-2-5;1-2;;/h5-6,9,12-13,18H,7-8,10-11,14H2,1-4H3,(H,25,29)(H,26,30);4-5,8,11,13H,6-7,9-10H2,1,3H3;3-4,7,10-11,13H,5-6,8-9H2,1-2H3;3-4,7,11,13H,5-6,8-10H2,1H3;3-6H,11H2,1H3;1-3,7H,4-5H2;3,10H,4H2,1-2H3,(H,11,12);1-3,5H,4H2;1-4H2;1H3;;1H2/q;;;;;;;;;;+1;/p-1/b;;;;;10-7+;;;;;;/i;;;;;;;;;1D
• InChIKey: GVUWPKGBJGBMBS-NKJFWPKRSA-M
• XLogP: 17.38
• TPSA: 361.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.86
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide?

The IUPAC name of sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide (CID 158381243) is sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide.

What is the SMILES notation for sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide?

The canonical SMILES for sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide is Cc1c(OC=O)cc2cccn2c1N(C)C1CCOCC1.Cc1cc(C)c(CNC(=O)c2cc3cccn3c(N(C)C3CCOCC3)c2C)c(=O)[nH]1.Cc1cc(C)c(CNCl)c(=O)[nH]1.N#CC/C(C#N)=C\C1=CC=CC1.O=C1CCOCC1.O=CC1=CC=CC1.[2H]CF.[C-]#[N+]c1cc2cccn2c(CC2CCOCC2)c1C.[C-]#[N+]c1cc2cccn2c(N(C)C2CCOCC2)c1C.[C-]#[N+]c1cc2cccn2c(N)c1C.[Na+].[OH-].

What is the InChIKey of sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide?

The InChIKey is GVUWPKGBJGBMBS-NKJFWPKRSA-M. The full InChI is InChI=1S/C24H30N4O3.C16H19N3O.C16H20N2O3.C16H18N2O.C10H9N3.C10H8N2.C8H11ClN2O.C6H6O.C5H8O2.CH3F.Na.H2O/c1-15-12-16(2)26-23(30)21(15)14-25-22(29)20-13-19-6-5-9-28(19)24(17(20)3)27(4)18-7-10-31-11-8-18;1-12-15(17-2)11-14-5-4-8-19(14)16(12)18(3)13-6-9-20-10-7-13;1-12-15(21-11-19)10-14-4-3-7-18(14)16(12)17(2)13-5-8-20-9-6-13;1-12-15(17-2)11-14-4-3-7-18(14)16(12)10-13-5-8-19-9-6-13;1-7-9(12-2)6-8-4-3-5-13(8)10(7)11;11-6-5-10(8-12)7-9-3-1-2-4-9;1-5-3-6(2)11-8(12)7(5)4-10-9;7-5-6-3-1-2-4-6;6-5-1-3-7-4-2-5;1-2;;/h5-6,9,12-13,18H,7-8,10-11,14H2,1-4H3,(H,25,29)(H,26,30);4-5,8,11,13H,6-7,9-10H2,1,3H3;3-4,7,10-11,13H,5-6,8-9H2,1-2H3;3-4,7,11,13H,5-6,8-10H2,1H3;3-6H,11H2,1H3;1-3,7H,4-5H2;3,10H,4H2,1-2H3,(H,11,12);1-3,5H,4H2;1-4H2;1H3;;1H2/q;;;;;;;;;;+1;/p-1/b;;;;;10-7+;;;;;;/i;;;;;;;;;1D;;.

What are the key properties of sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide?

sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide has a molecular weight of 2017.86 g/mol, XLogP of 17.38, 18 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[(chloroamino)methyl]-4,6-dimethyl-1H-pyridin-2-one;cyclopenta-1,3-diene-1-carbaldehyde;(2E)-2-(cyclopenta-1,3-dien-1-ylmethylidene)butanedinitrile;deuterio(fluoro)methane;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[methyl(oxan-4-yl)amino]indolizine-7-carboxamide;7-isocyano-N,6-dimethyl-N-(oxan-4-yl)indolizin-5-amine;7-isocyano-6-methylindolizin-5-amine;7-isocyano-6-methyl-5-(oxan-4-ylmethyl)indolizine;[6-methyl-5-[methyl(oxan-4-yl)amino]indolizin-7-yl] formate;oxan-4-one;hydroxide is sourced from PubChem (CID 158381243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).