lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide

C65H71LiN4O8 — CID 159172388

IUPAClithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
SMILESCOc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(=O)O)c2)c(C)c1.COc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(C)=O)c2)c(C)c1.[C-]#[N+]C1(C)CCC1.[C-]#[N+]C1(C)CCC1.[Li+].[OH-]
InChIInChI=1S/C27H27NO3.C26H25NO4.2C6H9N.Li.H2O/c1-15-8-21(30-4)9-16(2)25(15)19-7-5-6-18(10-19)14-31-24-12-20-11-22-26(17(3)29)27(22)23(20)13-28-24;1-14-7-19(30-3)8-15(2)23(14)17-6-4-5-16(9-17)13-31-22-11-18-10-20-24(21(18)12-27-22)25(20)26(28)29;2*1-6(7-2)4-3-5-6;;/h5-10,12-13,22,26-27H,11,14H2,1-4H3;4-9,11-12,20,24-25H,10,13H2,1-3H3,(H,28,29);2*3-5H2,1H3;;1H2/q;;;;+1;/p-1/t22-,26-,27?;20-,24?,25+;;;;/m01..../s1
InChIKeyKLVVWLVWLSCDDC-ZREVOVHBSA-M
MW1043.24 g/mol
LogP10.87
Rot. Bonds12

About lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide

lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide (PubChem CID 159172388) has the molecular formula C65H71LiN4O8 and a molecular weight of 1043.24 g/mol. Its IUPAC name is lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide.

Molecular Properties

Compound Namelithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
PubChem CID159172388
Molecular FormulaC65H71LiN4O8
Molecular Weight1043.24 g/mol
Exact Mass1042.54
IUPAC Namelithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide
SMILESCOc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(=O)O)c2)c(C)c1.COc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(C)=O)c2)c(C)c1.[C-]#[N+]C1(C)CCC1.[C-]#[N+]C1(C)CCC1.[Li+].[OH-]
InChIInChI=1S/C27H27NO3.C26H25NO4.2C6H9N.Li.H2O/c1-15-8-21(30-4)9-16(2)25(15)19-7-5-6-18(10-19)14-31-24-12-20-11-22-26(17(3)29)27(22)23(20)13-28-24;1-14-7-19(30-3)8-15(2)23(14)17-6-4-5-16(9-17)13-31-22-11-18-10-20-24(21(18)12-27-22)25(20)26(28)29;2*1-6(7-2)4-3-5-6;;/h5-10,12-13,22,26-27H,11,14H2,1-4H3;4-9,11-12,20,24-25H,10,13H2,1-3H3,(H,28,29);2*3-5H2,1H3;;1H2/q;;;;+1;/p-1/t22-,26-,27?;20-,24?,25+;;;;/m01..../s1
InChIKeyKLVVWLVWLSCDDC-ZREVOVHBSA-M
XLogP10.87
TPSA155.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.24
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide with MolForge

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Related Compounds

1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159294613
(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123938142
CID 159294611
CID 159294611
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6-dihydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705222
CID 132579143
CID 132579143
5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
CID 69205674
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871
(2S,3S,4R)-8-[[7-methyl-8-(2-methylphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705221
4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 59450530
3-ethyl-4-[[3-[4-[3-(3-ethyl-3-fluoroazetidin-1-yl)propoxy]-2,6-dimethylphenyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123146714

Frequently Asked Questions

What is the IUPAC name of lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide?
The IUPAC name of lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide (CID 159172388) is lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide.
What is the SMILES notation for lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide?
The canonical SMILES for lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide is COc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(=O)O)c2)c(C)c1.COc1cc(C)c(-c2cccc(COc3cc4c(cn3)C3[C@@H](C4)[C@@H]3C(C)=O)c2)c(C)c1.[C-]#[N+]C1(C)CCC1.[C-]#[N+]C1(C)CCC1.[Li+].[OH-].
What is the InChIKey of lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide?
The InChIKey is KLVVWLVWLSCDDC-ZREVOVHBSA-M. The full InChI is InChI=1S/C27H27NO3.C26H25NO4.2C6H9N.Li.H2O/c1-15-8-21(30-4)9-16(2)25(15)19-7-5-6-18(10-19)14-31-24-12-20-11-22-26(17(3)29)27(22)23(20)13-28-24;1-14-7-19(30-3)8-15(2)23(14)17-6-4-5-16(9-17)13-31-22-11-18-10-20-24(21(18)12-27-22)25(20)26(28)29;2*1-6(7-2)4-3-5-6;;/h5-10,12-13,22,26-27H,11,14H2,1-4H3;4-9,11-12,20,24-25H,10,13H2,1-3H3,(H,28,29);2*3-5H2,1H3;;1H2/q;;;;+1;/p-1/t22-,26-,27?;20-,24?,25+;;;;/m01..../s1.
What are the key properties of lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide?
lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide has a molecular weight of 1043.24 g/mol, XLogP of 10.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis(1-isocyano-1-methylcyclobutane);(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid;1-[(3S,4R)-8-[[3-(4-methoxy-2,6-dimethylphenyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;hydroxide is sourced from PubChem (CID 159172388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).