lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide

C42H41LiN4O7 — CID 157104601

IUPAClithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)Cc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.[Li+].[OH-]
InChIInChI=1S/C22H22N2O3.C20H18N2O3.Li.H2O/c1-2-27-20(25)13-15-8-10-17(11-9-15)23-22(26)19-14-24-12-4-6-16-5-3-7-18(19)21(16)24;23-18(24)11-13-6-8-15(9-7-13)21-20(25)17-12-22-10-2-4-14-3-1-5-16(17)19(14)22;;/h3,5,7-11,14H,2,4,6,12-13H2,1H3,(H,23,26);1,3,5-9,12H,2,4,10-11H2,(H,21,25)(H,23,24);;1H2/q;;+1;/p-1
InChIKeyAGDRKTMKTYVQMD-UHFFFAOYSA-M
MW720.75 g/mol
LogP4.24
Rot. Bonds9

About lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide

lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide (PubChem CID 157104601) has the molecular formula C42H41LiN4O7 and a molecular weight of 720.75 g/mol. Its IUPAC name is lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide.

Molecular Properties

Compound Namelithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide
PubChem CID157104601
Molecular FormulaC42H41LiN4O7
Molecular Weight720.75 g/mol
Exact Mass720.31
IUPAC Namelithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)Cc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.[Li+].[OH-]
InChIInChI=1S/C22H22N2O3.C20H18N2O3.Li.H2O/c1-2-27-20(25)13-15-8-10-17(11-9-15)23-22(26)19-14-24-12-4-6-16-5-3-7-18(19)21(16)24;23-18(24)11-13-6-8-15(9-7-13)21-20(25)17-12-22-10-2-4-14-3-1-5-16(17)19(14)22;;/h3,5,7-11,14H,2,4,6,12-13H2,1H3,(H,23,26);1,3,5-9,12H,2,4,10-11H2,(H,21,25)(H,23,24);;1H2/q;;+1;/p-1
InChIKeyAGDRKTMKTYVQMD-UHFFFAOYSA-M
XLogP4.24
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.75
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide with MolForge

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Related Compounds

2-[[5-Methyl-1-(pyridin-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172847353
butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)
CID 44523496
2-{4-[(6-Methyl-2-(3-pyridyl)-4-quinolyl)carbonylamino]phenyl}acetic acid
CID 1261301
N-[4-[2-(hydroxyamino)-2-oxoethyl]oxan-4-yl]-1-[(2-methylquinolin-4-yl)methyl]indole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 18379037
4-[[[1-(Quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306394
Methyl 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306456
Methyl 4-[[[1-(quinolin-8-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306645
4-[[[1-(Quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306676
4-[[[1-(Quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306701
Methyl 4-[[[1-(quinolin-6-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306827
4-[[[1-(Isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58306859
Methyl 4-[[[1-(quinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306996

Frequently Asked Questions

What is the IUPAC name of lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide?
The IUPAC name of lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide (CID 157104601) is lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide.
What is the SMILES notation for lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide?
The canonical SMILES for lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide is CCOC(=O)Cc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)Cc1ccc(NC(=O)c2cn3c4c(cccc24)CCC3)cc1.[Li+].[OH-].
What is the InChIKey of lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide?
The InChIKey is AGDRKTMKTYVQMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N2O3.C20H18N2O3.Li.H2O/c1-2-27-20(25)13-15-8-10-17(11-9-15)23-22(26)19-14-24-12-4-6-16-5-3-7-18(19)21(16)24;23-18(24)11-13-6-8-15(9-7-13)21-20(25)17-12-22-10-2-4-14-3-1-5-16(17)19(14)22;;/h3,5,7-11,14H,2,4,6,12-13H2,1H3,(H,23,26);1,3,5-9,12H,2,4,10-11H2,(H,21,25)(H,23,24);;1H2/q;;+1;/p-1.
What are the key properties of lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide?
lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide has a molecular weight of 720.75 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetic acid;ethyl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)phenyl]acetate;hydroxide is sourced from PubChem (CID 157104601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).