sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide

C44H47N14NaO6 — CID 161334278

IUPACsodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide
SMILESN#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.NC(=O)c1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.OO.[Na+].[OH-]
InChIInChI=1S/C22H23N7O2.C22H21N7O.Na.H2O2.H2O/c23-21(30)16-5-8-24-20(13-16)28-12-7-15-6-11-27(14-19(15)28)22(31)17-3-1-2-4-18(17)29-25-9-10-26-29;23-14-16-5-8-24-21(13-16)28-12-7-17-6-11-27(15-20(17)28)22(30)18-3-1-2-4-19(18)29-25-9-10-26-29;;1-2;/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H2,23,30);1-5,8-10,13,17,20H,6-7,11-12,15H2;;1-2H;1H2/q;;+1;;/p-1/t15-,19-;17-,20-;;;/m00.../s1
InChIKeyVLVBCKLVUXWHCJ-IPLQAPHJSA-M
MW890.94 g/mol
LogP0.62
Rot. Bonds7

About sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide

sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide (PubChem CID 161334278) has the molecular formula C44H47N14NaO6 and a molecular weight of 890.94 g/mol. Its IUPAC name is sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide.

Molecular Properties

Compound Namesodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide
PubChem CID161334278
Molecular FormulaC44H47N14NaO6
Molecular Weight890.94 g/mol
Exact Mass890.37
IUPAC Namesodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide
SMILESN#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.NC(=O)c1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.OO.[Na+].[OH-]
InChIInChI=1S/C22H23N7O2.C22H21N7O.Na.H2O2.H2O/c23-21(30)16-5-8-24-20(13-16)28-12-7-15-6-11-27(14-19(15)28)22(31)17-3-1-2-4-18(17)29-25-9-10-26-29;23-14-16-5-8-24-21(13-16)28-12-7-17-6-11-27(15-20(17)28)22(30)18-3-1-2-4-19(18)29-25-9-10-26-29;;1-2;/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H2,23,30);1-5,8-10,13,17,20H,6-7,11-12,15H2;;1-2H;1H2/q;;+1;;/p-1/t15-,19-;17-,20-;;;/m00.../s1
InChIKeyVLVBCKLVUXWHCJ-IPLQAPHJSA-M
XLogP0.62
TPSA271.64 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.94
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide with MolForge

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Related Compounds

2-((3aR, 7aR)-6-(4-fluoro-2(2H-1,2,3-triazol-2-yl)benzoyl)octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl)isonicotinonitrile
CID 145996399
2-[(3aS,7aS)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417359
6-chloro-N,N-dimethyl-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyrimidin-4-amine
CID 145996376
6-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-3-carboxamide
CID 145996404
2-[(3aR,5S,7aR)-5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 145996406
(3aR, 7aR)-6-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-1-(pyrazolo[1,5-a]pyrazin-4-yl)ocathydro-1H-pyrrolo[2,3-c]pyridin-1-ium
CID 145996384
2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-fluoropyridine-4-carbonitrile
CID 121417248
2-[(3aR,7aR)-6-[4-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417377
[(2S,3R)-2-methyl-3-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[(2S,3R)-2-methyl-3-(pyridin-2-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 157601942
N-[4,6-bis[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetyl]amino]-1,3,5-triazin-2-yl]-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-(4-oxo-3H-quinazolin-2-yl)acetamide
CID 87727122
2-[5-methyl-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417283
2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide
CID 121417305

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide?
The IUPAC name of sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide (CID 161334278) is sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide.
What is the SMILES notation for sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide?
The canonical SMILES for sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide is N#Cc1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.NC(=O)c1ccnc(N2CC[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)c1.OO.[Na+].[OH-].
What is the InChIKey of sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide?
The InChIKey is VLVBCKLVUXWHCJ-IPLQAPHJSA-M. The full InChI is InChI=1S/C22H23N7O2.C22H21N7O.Na.H2O2.H2O/c23-21(30)16-5-8-24-20(13-16)28-12-7-15-6-11-27(14-19(15)28)22(31)17-3-1-2-4-18(17)29-25-9-10-26-29;23-14-16-5-8-24-21(13-16)28-12-7-17-6-11-27(15-20(17)28)22(30)18-3-1-2-4-19(18)29-25-9-10-26-29;;1-2;/h1-5,8-10,13,15,19H,6-7,11-12,14H2,(H2,23,30);1-5,8-10,13,17,20H,6-7,11-12,15H2;;1-2H;1H2/q;;+1;;/p-1/t15-,19-;17-,20-;;;/m00.../s1.
What are the key properties of sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide?
sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide has a molecular weight of 890.94 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile;2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carboxamide;hydrogen peroxide;hydroxide is sourced from PubChem (CID 161334278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).