dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide

C64H69ClK2N9NaO13 — CID 161430541

IUPACdipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide
SMILESC.COC(=O)c1ccc2nc(-c3ccccc3)c(Cl)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1.O=CO[O-].OC[C@H]1CCCN1.[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C21H21N3O3.C20H19N3O3.C16H11ClN2O2.C5H11NO.CH2O3.CH4.2K.Na.H2O.H/c1-27-21(26)15-9-10-17-18(12-15)23-20(24-11-5-8-16(24)13-25)19(22-17)14-6-3-2-4-7-14;24-12-15-7-4-10-23(15)19-18(13-5-2-1-3-6-13)21-16-9-8-14(20(25)26)11-17(16)22-19;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;7-4-5-2-1-3-6-5;2-1-4-3;;;;;;/h2-4,6-7,9-10,12,16,25H,5,8,11,13H2,1H3;1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H,25,26);2-9H,1H3;5-7H,1-4H2;1,3H;1H4;;;;1H2;/q;;;;;;3*+1;;-1/p-2/t16-;15-;;5-;;;;;;;/m11.1......./s1
InChIKeyMQPFYZSVVQOXTG-AFWMGABNSA-L
MW1308.94 g/mol
LogP-0.51
Rot. Bonds12

About dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide

dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide (PubChem CID 161430541) has the molecular formula C64H69ClK2N9NaO13 and a molecular weight of 1308.94 g/mol. Its IUPAC name is dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide.

Molecular Properties

Compound Namedipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide
PubChem CID161430541
Molecular FormulaC64H69ClK2N9NaO13
Molecular Weight1308.94 g/mol
Exact Mass1307.39
IUPAC Namedipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide
SMILESC.COC(=O)c1ccc2nc(-c3ccccc3)c(Cl)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1.O=CO[O-].OC[C@H]1CCCN1.[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C21H21N3O3.C20H19N3O3.C16H11ClN2O2.C5H11NO.CH2O3.CH4.2K.Na.H2O.H/c1-27-21(26)15-9-10-17-18(12-15)23-20(24-11-5-8-16(24)13-25)19(22-17)14-6-3-2-4-7-14;24-12-15-7-4-10-23(15)19-18(13-5-2-1-3-6-13)21-16-9-8-14(20(25)26)11-17(16)22-19;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;7-4-5-2-1-3-6-5;2-1-4-3;;;;;;/h2-4,6-7,9-10,12,16,25H,5,8,11,13H2,1H3;1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H,25,26);2-9H,1H3;5-7H,1-4H2;1,3H;1H4;;;;1H2;/q;;;;;;3*+1;;-1/p-2/t16-;15-;;5-;;;;;;;/m11.1......./s1
InChIKeyMQPFYZSVVQOXTG-AFWMGABNSA-L
XLogP-0.51
TPSA325.80 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.94
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide?
The IUPAC name of dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide (CID 161430541) is dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide.
What is the SMILES notation for dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide?
The canonical SMILES for dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide is C.COC(=O)c1ccc2nc(-c3ccccc3)c(Cl)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1.O=CO[O-].OC[C@H]1CCCN1.[H-].[K+].[K+].[Na+].[OH-].
What is the InChIKey of dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide?
The InChIKey is MQPFYZSVVQOXTG-AFWMGABNSA-L. The full InChI is InChI=1S/C21H21N3O3.C20H19N3O3.C16H11ClN2O2.C5H11NO.CH2O3.CH4.2K.Na.H2O.H/c1-27-21(26)15-9-10-17-18(12-15)23-20(24-11-5-8-16(24)13-25)19(22-17)14-6-3-2-4-7-14;24-12-15-7-4-10-23(15)19-18(13-5-2-1-3-6-13)21-16-9-8-14(20(25)26)11-17(16)22-19;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;7-4-5-2-1-3-6-5;2-1-4-3;;;;;;/h2-4,6-7,9-10,12,16,25H,5,8,11,13H2,1H3;1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H,25,26);2-9H,1H3;5-7H,1-4H2;1,3H;1H4;;;;1H2;/q;;;;;;3*+1;;-1/p-2/t16-;15-;;5-;;;;;;;/m11.1......./s1.
What are the key properties of dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide?
dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide has a molecular weight of 1308.94 g/mol, XLogP of -0.51, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;sodium;hydride;3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid;methane;methyl 3-chloro-2-phenylquinoxaline-6-carboxylate;methyl 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate;oxido formate;[(2R)-pyrrolidin-2-yl]methanol;hydroxide is sourced from PubChem (CID 161430541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).