lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide

C54H65LiN4O7 — CID 160921114

IUPAClithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide
SMILESCCOC(=O)CCCCCCN(Cc1ccccc1)C(=O)c1cn2c3c(cccc13)CCC2.O=C(O)CCCCCCN(Cc1ccccc1)C(=O)c1cn2c3c(cccc13)CCC2.[Li+].[OH-]
InChIInChI=1S/C28H34N2O3.C26H30N2O3.Li.H2O/c1-2-33-26(31)17-8-3-4-9-18-30(20-22-12-6-5-7-13-22)28(32)25-21-29-19-11-15-23-14-10-16-24(25)27(23)29;29-24(30)15-6-1-2-7-16-28(18-20-10-4-3-5-11-20)26(31)23-19-27-17-9-13-21-12-8-14-22(23)25(21)27;;/h5-7,10,12-14,16,21H,2-4,8-9,11,15,17-20H2,1H3;3-5,8,10-12,14,19H,1-2,6-7,9,13,15-18H2,(H,29,30);;1H2/q;;+1;/p-1
InChIKeySSATUIOCEHTSNB-UHFFFAOYSA-M
MW889.08 g/mol
LogP7.84
Rot. Bonds21

About lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide

lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide (PubChem CID 160921114) has the molecular formula C54H65LiN4O7 and a molecular weight of 889.08 g/mol. Its IUPAC name is lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide.

Molecular Properties

Compound Namelithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide
PubChem CID160921114
Molecular FormulaC54H65LiN4O7
Molecular Weight889.08 g/mol
Exact Mass888.50
IUPAC Namelithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide
SMILESCCOC(=O)CCCCCCN(Cc1ccccc1)C(=O)c1cn2c3c(cccc13)CCC2.O=C(O)CCCCCCN(Cc1ccccc1)C(=O)c1cn2c3c(cccc13)CCC2.[Li+].[OH-]
InChIInChI=1S/C28H34N2O3.C26H30N2O3.Li.H2O/c1-2-33-26(31)17-8-3-4-9-18-30(20-22-12-6-5-7-13-22)28(32)25-21-29-19-11-15-23-14-10-16-24(25)27(23)29;29-24(30)15-6-1-2-7-16-28(18-20-10-4-3-5-11-20)26(31)23-19-27-17-9-13-21-12-8-14-22(23)25(21)27;;/h5-7,10,12-14,16,21H,2-4,8-9,11,15,17-20H2,1H3;3-5,8,10-12,14,19H,1-2,6-7,9,13,15-18H2,(H,29,30);;1H2/q;;+1;/p-1
InChIKeySSATUIOCEHTSNB-UHFFFAOYSA-M
XLogP7.84
TPSA144.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.08
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide with MolForge

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Related Compounds

ethyl 7-[benzyl(chloro)amino]heptanoate
CID 89017228
3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
CID 96801563
7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylcarbamoylamino)-N-phenylmethoxyheptanamide
CID 58041649
1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;chloro-[8-oxo-8-(phenylmethoxyamino)octyl]azanide;N-[8-oxo-8-(phenylmethoxyamino)octyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
CID 157339238
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate
CID 157099227
ethyl 3-[benzyl-[2-(2-methylphenyl)acetyl]amino]propanoate
CID 43910778
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
CID 177182416
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352

Frequently Asked Questions

What is the IUPAC name of lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide?
The IUPAC name of lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide (CID 160921114) is lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide.
What is the SMILES notation for lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide?
The canonical SMILES for lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide is CCOC(=O)CCCCCCN(Cc1ccccc1)C(=O)c1cn2c3c(cccc13)CCC2.O=C(O)CCCCCCN(Cc1ccccc1)C(=O)c1cn2c3c(cccc13)CCC2.[Li+].[OH-].
What is the InChIKey of lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide?
The InChIKey is SSATUIOCEHTSNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34N2O3.C26H30N2O3.Li.H2O/c1-2-33-26(31)17-8-3-4-9-18-30(20-22-12-6-5-7-13-22)28(32)25-21-29-19-11-15-23-14-10-16-24(25)27(23)29;29-24(30)15-6-1-2-7-16-28(18-20-10-4-3-5-11-20)26(31)23-19-27-17-9-13-21-12-8-14-22(23)25(21)27;;/h5-7,10,12-14,16,21H,2-4,8-9,11,15,17-20H2,1H3;3-5,8,10-12,14,19H,1-2,6-7,9,13,15-18H2,(H,29,30);;1H2/q;;+1;/p-1.
What are the key properties of lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide?
lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide has a molecular weight of 889.08 g/mol, XLogP of 7.84, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoic acid;ethyl 7-[1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl(benzyl)amino]heptanoate;hydroxide is sourced from PubChem (CID 160921114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).