N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne

C56H66N14O2 — CID 167692646

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1CN1CCN(c2ccncc2)CC1.[H]/N=N/N=N/N=N/N=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H33N7O.C28H6.HN7O.13H2/c1-3-35-25(28(36)32-18-21-4-5-24-22(17-21)6-11-31-27(24)29)16-20(2)26(35)19-33-12-14-34(15-13-33)23-7-9-30-10-8-23;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8;;;;;;;;;;;;;/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H2,29,31)(H,32,36);1-2H3;1H;13*1H/b;;2-1+,4-3+,6-5+;;;;;;;;;;;;;
InChIKeyXEIVGURALAPSTL-KZYNAAFYSA-N
MW967.24 g/mol
LogP9.30
Rot. Bonds10

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne

N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne (PubChem CID 167692646) has the molecular formula C56H66N14O2 and a molecular weight of 967.24 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne
PubChem CID167692646
Molecular FormulaC56H66N14O2
Molecular Weight967.24 g/mol
Exact Mass966.55
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1CN1CCN(c2ccncc2)CC1.[H]/N=N/N=N/N=N/N=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H33N7O.C28H6.HN7O.13H2/c1-3-35-25(28(36)32-18-21-4-5-24-22(17-21)6-11-31-27(24)29)16-20(2)26(35)19-33-12-14-34(15-13-33)23-7-9-30-10-8-23;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8;;;;;;;;;;;;;/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H2,29,31)(H,32,36);1-2H3;1H;13*1H/b;;2-1+,4-3+,6-5+;;;;;;;;;;;;;
InChIKeyXEIVGURALAPSTL-KZYNAAFYSA-N
XLogP9.30
TPSA207.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.24
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne with MolForge

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Related Compounds

henicosa-1,3,5,7,9,11,13,15,17,19-decayne;(NE)-N-(iminohydrazinylidene)nitrous amide;6-[[[5-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]amino]methyl]isoquinolin-1-amine;molecular hydrogen
CID 167632278
3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
CID 167591627
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393210
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 121393176
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyrazole-3-carboxamide
CID 165154186
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
methyl 2-[(1-aminoisoquinolin-6-yl)methylamino]-N-ethyl-2-oxoethanimidate
CID 139341030
N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 90280330
3-[acetyl-[(1-methylpiperidin-4-yl)methyl]amino]-N-[(1-aminoisoquinolin-6-yl)methyl]-5-chloro-4-methylthiophene-2-carboxamide;methane
CID 167567736
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-4-[(1-methylpiperidin-4-yl)methylamino]-1,2-thiazole-5-carboxamide;methane
CID 167671950
N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213018

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne (CID 167692646) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCn1c(C(=O)NCc2ccc3c(N)nccc3c2)cc(C)c1CN1CCN(c2ccncc2)CC1.[H]/N=N/N=N/N=N/N=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne?
The InChIKey is XEIVGURALAPSTL-KZYNAAFYSA-N. The full InChI is InChI=1S/C28H33N7O.C28H6.HN7O.13H2/c1-3-35-25(28(36)32-18-21-4-5-24-22(17-21)6-11-31-27(24)29)16-20(2)26(35)19-33-12-14-34(15-13-33)23-7-9-30-10-8-23;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8;;;;;;;;;;;;;/h4-11,16-17H,3,12-15,18-19H2,1-2H3,(H2,29,31)(H,32,36);1-2H3;1H;13*1H/b;;2-1+,4-3+,6-5+;;;;;;;;;;;;;.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne has a molecular weight of 967.24 g/mol, XLogP of 9.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-ethyl-4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrrole-2-carboxamide;(NE)-N-[(E)-(iminohydrazinylidene)hydrazinylidene]nitrous amide;molecular hydrogen;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne is sourced from PubChem (CID 167692646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).