lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

C42H52AlLiN6O5S2 — CID 160767382

IUPAClithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)/C=C/c3ccccn3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C/C=C/c3ccccn3)CC21.[AlH3].[H-].[Li+]
InChIInChI=1S/C21H23N3O3S.C21H25N3O2S.Al.Li.4H/c1-21(15-6-5-8-17(12-15)23-28(2,26)27)18-13-24(14-19(18)21)20(25)10-9-16-7-3-4-11-22-16;1-21(16-7-5-9-18(13-16)23-27(2,25)26)19-14-24(15-20(19)21)12-6-10-17-8-3-4-11-22-17;;;;;;/h3-12,18-19,23H,13-14H2,1-2H3;3-11,13,19-20,23H,12,14-15H2,1-2H3;;;;;;/q;;;+1;;;;-1/b10-9+;10-6+;;;;;;
InChIKeyRXGBSLVNSWIUHY-GWMZNQHHSA-N
MW818.97 g/mol
LogP1.43
Rot. Bonds11

About lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (PubChem CID 160767382) has the molecular formula C42H52AlLiN6O5S2 and a molecular weight of 818.97 g/mol. Its IUPAC name is lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Namelithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
PubChem CID160767382
Molecular FormulaC42H52AlLiN6O5S2
Molecular Weight818.97 g/mol
Exact Mass818.34
IUPAC Namelithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
SMILESCC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)/C=C/c3ccccn3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C/C=C/c3ccccn3)CC21.[AlH3].[H-].[Li+]
InChIInChI=1S/C21H23N3O3S.C21H25N3O2S.Al.Li.4H/c1-21(15-6-5-8-17(12-15)23-28(2,26)27)18-13-24(14-19(18)21)20(25)10-9-16-7-3-4-11-22-16;1-21(16-7-5-9-18(13-16)23-27(2,25)26)19-14-24(15-20(19)21)12-6-10-17-8-3-4-11-22-17;;;;;;/h3-12,18-19,23H,13-14H2,1-2H3;3-11,13,19-20,23H,12,14-15H2,1-2H3;;;;;;/q;;;+1;;;;-1/b10-9+;10-6+;;;;;;
InChIKeyRXGBSLVNSWIUHY-GWMZNQHHSA-N
XLogP1.43
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500818.97
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The IUPAC name of lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide (CID 160767382) is lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C(=O)/C=C/c3ccccn3)CC21.CC1(c2cccc(NS(C)(=O)=O)c2)C2CN(C/C=C/c3ccccn3)CC21.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
The InChIKey is RXGBSLVNSWIUHY-GWMZNQHHSA-N. The full InChI is InChI=1S/C21H23N3O3S.C21H25N3O2S.Al.Li.4H/c1-21(15-6-5-8-17(12-15)23-28(2,26)27)18-13-24(14-19(18)21)20(25)10-9-16-7-3-4-11-22-16;1-21(16-7-5-9-18(13-16)23-27(2,25)26)19-14-24(15-20(19)21)12-6-10-17-8-3-4-11-22-17;;;;;;/h3-12,18-19,23H,13-14H2,1-2H3;3-11,13,19-20,23H,12,14-15H2,1-2H3;;;;;;/q;;;+1;;;;-1/b10-9+;10-6+;;;;;;.
What are the key properties of lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide?
lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide has a molecular weight of 818.97 g/mol, XLogP of 1.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;hydride;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide;N-[3-[6-methyl-3-[(E)-3-pyridin-2-ylprop-2-enyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 160767382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).