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

C42H50N10O2 — CID 167632278

About 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

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 (PubChem CID 167632278) has the molecular formula C42H50N10O2 and a molecular weight of 726.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167632278
• Molecular Formula: C42H50N10O2
• Molecular Weight: 726.93 g/mol
• Exact Mass: 726.41
• IUPAC Name: 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
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CN1CCC(Oc2cncc(NCc3ccc4c(N)nccc4c3)c2)CC1.[H]/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]
• InChI: InChI=1S/C21H25N5O.C21H4.HN5O.10H2/c1-26-8-5-18(6-9-26)27-19-11-17(13-23-14-19)25-12-15-2-3-20-16(10-15)4-7-24-21(20)22;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6;;;;;;;;;;/h2-4,7,10-11,13-14,18,25H,5-6,8-9,12H2,1H3,(H2,22,24);1H,2H3;1H;10*1H/b;;2-1+,4-3+
• InChIKey: NZBAUCKRDVJLCT-IPSGASFFSA-N
• XLogP: 7.49
• TPSA: 166.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.93
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CN1CCC(Oc2cncc(NCc3ccc4c(N)nccc4c3)c2)CC1.[H]/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].

What is the InChIKey of 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?

The InChIKey is NZBAUCKRDVJLCT-IPSGASFFSA-N. The full InChI is InChI=1S/C21H25N5O.C21H4.HN5O.10H2/c1-26-8-5-18(6-9-26)27-19-11-17(13-23-14-19)25-12-15-2-3-20-16(10-15)4-7-24-21(20)22;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6;;;;;;;;;;/h2-4,7,10-11,13-14,18,25H,5-6,8-9,12H2,1H3,(H2,22,24);1H,2H3;1H;10*1H/b;;2-1+,4-3+;;;;;;;;;;.

What are the key properties of 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?

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 has a molecular weight of 726.93 g/mol, XLogP of 7.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167632278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).