tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane

C39H66N10O10 — CID 165107844

IUPACtert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane
SMILESC.CN(C)/C=C/c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].COC(OC)N(C)C.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N5O4.C15H22N4O4.C5H13NO2.CH4/c1-18(2,3)27-17(24)22-12-10-21(11-13-22)16-7-6-15(23(25)26)14(19-16)8-9-20(4)5;1-11-12(19(21)22)5-6-13(16-11)17-7-9-18(10-8-17)14(20)23-15(2,3)4;1-6(2)5(7-3)8-4;/h6-9H,10-13H2,1-5H3;5-6H,7-10H2,1-4H3;5H,1-4H3;1H4/b9-8+;;;
InChIKeyZLFKNEJGALYGAJ-BILRHTGOSA-N
MW835.02 g/mol
LogP5.70
Rot. Bonds9

About tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane

tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane (PubChem CID 165107844) has the molecular formula C39H66N10O10 and a molecular weight of 835.02 g/mol. Its IUPAC name is tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane.

Molecular Properties

Compound Nametert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane
PubChem CID165107844
Molecular FormulaC39H66N10O10
Molecular Weight835.02 g/mol
Exact Mass834.50
IUPAC Nametert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane
SMILESC.CN(C)/C=C/c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].COC(OC)N(C)C.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N5O4.C15H22N4O4.C5H13NO2.CH4/c1-18(2,3)27-17(24)22-12-10-21(11-13-22)16-7-6-15(23(25)26)14(19-16)8-9-20(4)5;1-11-12(19(21)22)5-6-13(16-11)17-7-9-18(10-8-17)14(20)23-15(2,3)4;1-6(2)5(7-3)8-4;/h6-9H,10-13H2,1-5H3;5-6H,7-10H2,1-4H3;5H,1-4H3;1H4/b9-8+;;;
InChIKeyZLFKNEJGALYGAJ-BILRHTGOSA-N
XLogP5.70
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 133397615
tert-butyl 2-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 155670710
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
[(2S)-2-methyl-4-(6-methyl-5-nitro-2-pyridinyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175265910
tert-butyl 4-(5-amino-6-methoxy-2-pyridinyl)piperazine-1-carboxylate;ethane
CID 145279147
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane?
The IUPAC name of tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane (CID 165107844) is tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane.
What is the SMILES notation for tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane?
The canonical SMILES for tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane is C.CN(C)/C=C/c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].COC(OC)N(C)C.Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane?
The InChIKey is ZLFKNEJGALYGAJ-BILRHTGOSA-N. The full InChI is InChI=1S/C18H27N5O4.C15H22N4O4.C5H13NO2.CH4/c1-18(2,3)27-17(24)22-12-10-21(11-13-22)16-7-6-15(23(25)26)14(19-16)8-9-20(4)5;1-11-12(19(21)22)5-6-13(16-11)17-7-9-18(10-8-17)14(20)23-15(2,3)4;1-6(2)5(7-3)8-4;/h6-9H,10-13H2,1-5H3;5-6H,7-10H2,1-4H3;5H,1-4H3;1H4/b9-8+;;;.
What are the key properties of tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane?
tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane has a molecular weight of 835.02 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate;1,1-dimethoxy-N,N-dimethylmethanamine;methane is sourced from PubChem (CID 165107844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).