lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine

C43H55LiN10O3 — CID 157234983

IUPAClithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine
SMILESC.CN1CCN(c2nn(C)c3cc(C(=O)NCc4ccccc4)ccc23)CC1.CN1CCN(c2nn(C)c3cc(C(=O)[O-])ccc23)CC1.NCc1ccccc1.[Li+]
InChIInChI=1S/C21H25N5O.C14H18N4O2.C7H9N.CH4.Li/c1-24-10-12-26(13-11-24)20-18-9-8-17(14-19(18)25(2)23-20)21(27)22-15-16-6-4-3-5-7-16;1-16-5-7-18(8-6-16)13-11-4-3-10(14(19)20)9-12(11)17(2)15-13;8-6-7-4-2-1-3-5-7;;/h3-9,14H,10-13,15H2,1-2H3,(H,22,27);3-4,9H,5-8H2,1-2H3,(H,19,20);1-5H,6,8H2;1H4;/q;;;;+1/p-1
InChIKeyDFLAOBFBIQVHLA-UHFFFAOYSA-M
MW766.92 g/mol
LogP0.73
Rot. Bonds7

About lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine

lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine (PubChem CID 157234983) has the molecular formula C43H55LiN10O3 and a molecular weight of 766.92 g/mol. Its IUPAC name is lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine.

Molecular Properties

Compound Namelithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine
PubChem CID157234983
Molecular FormulaC43H55LiN10O3
Molecular Weight766.92 g/mol
Exact Mass766.46
IUPAC Namelithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine
SMILESC.CN1CCN(c2nn(C)c3cc(C(=O)NCc4ccccc4)ccc23)CC1.CN1CCN(c2nn(C)c3cc(C(=O)[O-])ccc23)CC1.NCc1ccccc1.[Li+]
InChIInChI=1S/C21H25N5O.C14H18N4O2.C7H9N.CH4.Li/c1-24-10-12-26(13-11-24)20-18-9-8-17(14-19(18)25(2)23-20)21(27)22-15-16-6-4-3-5-7-16;1-16-5-7-18(8-6-16)13-11-4-3-10(14(19)20)9-12(11)17(2)15-13;8-6-7-4-2-1-3-5-7;;/h3-9,14H,10-13,15H2,1-2H3,(H,22,27);3-4,9H,5-8H2,1-2H3,(H,19,20);1-5H,6,8H2;1H4;/q;;;;+1/p-1
InChIKeyDFLAOBFBIQVHLA-UHFFFAOYSA-M
XLogP0.73
TPSA143.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[[6-(3-Fluorophenyl)-3-(4-prop-2-enoylpiperazin-1-yl)indazol-2-yl]methyl]benzoic acid
CID 168269210
lithium;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;1-methyl-3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]indazole-6-carboxamide;[4-(trifluoromethyl)phenyl]methanamine
CID 157683849
lithium;3-[2-(dimethylamino)ethyl-methylamino]-1H-indazole-6-carboxylate;3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-6-carboxamide;methane;[4-(trifluoromethyl)phenyl]methanamine
CID 159162018
lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-6-carboxamide;[4-(trifluoromethyl)phenyl]methanamine
CID 161189462
lithium;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;1-methyl-3-(4-methylpiperazin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide;[4-(trifluoromethoxy)phenyl]methanamine
CID 162239724
1-Methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylic acid
CID 57444018
1-Methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate
CID 59746325
lithium 1-methyl-3-(4-methyl-piperazin-1-yl)-1H-indazole-6-carboxylate
CID 69187676
lithium;3-(4-methylpiperazin-1-yl)-1H-indazole-5-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-5-carboxamide;4-phenylaniline
CID 157370522
lithium;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate;3-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)-1H-indazole-6-carboxamide;4-phenylaniline
CID 157374540
lithium;(2,4-dichlorophenyl)methanamine;N-[(2,4-dichlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxamide;methane;3-(4-methylpiperazin-1-yl)-1H-indazole-6-carboxylate
CID 157556171
lithium;methane;(4-methoxyphenyl)methanamine;N-[(4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate
CID 158187421

Frequently Asked Questions

What is the IUPAC name of lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine?
The IUPAC name of lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine (CID 157234983) is lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine.
What is the SMILES notation for lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine?
The canonical SMILES for lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine is C.CN1CCN(c2nn(C)c3cc(C(=O)NCc4ccccc4)ccc23)CC1.CN1CCN(c2nn(C)c3cc(C(=O)[O-])ccc23)CC1.NCc1ccccc1.[Li+].
What is the InChIKey of lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine?
The InChIKey is DFLAOBFBIQVHLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N5O.C14H18N4O2.C7H9N.CH4.Li/c1-24-10-12-26(13-11-24)20-18-9-8-17(14-19(18)25(2)23-20)21(27)22-15-16-6-4-3-5-7-16;1-16-5-7-18(8-6-16)13-11-4-3-10(14(19)20)9-12(11)17(2)15-13;8-6-7-4-2-1-3-5-7;;/h3-9,14H,10-13,15H2,1-2H3,(H,22,27);3-4,9H,5-8H2,1-2H3,(H,19,20);1-5H,6,8H2;1H4;/q;;;;+1/p-1.
What are the key properties of lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine?
lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine has a molecular weight of 766.92 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-benzyl-1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxamide;methane;1-methyl-3-(4-methylpiperazin-1-yl)indazole-6-carboxylate;phenylmethanamine is sourced from PubChem (CID 157234983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).