N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen

C44H52N14O4 — CID 160742572

IUPACN-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4C[C@@H](C)N[C@@H](C)C4)cnc32)cc1.NN=NN=NN[N+](=O)[O-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H27N7O2.C21H4.H3N7O2.9H2/c1-15-10-28(11-16(2)27-15)12-18-8-20-21(24-9-18)29(23(31)30-22(20)25-14-26-30)13-17-4-6-19(32-3)7-5-17;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7(8)9;;;;;;;;;/h4-9,14-16,27H,10-13H2,1-3H3;1H,2H3;(H2,1,3,5)(H,2,4,6);9*1H/t15-,16+;;;;;;;;;;;
InChIKeySUXRNTMVJZQDHI-ZFJASFJISA-N
MW840.99 g/mol
LogP3.94
Rot. Bonds8

About N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen

N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen (PubChem CID 160742572) has the molecular formula C44H52N14O4 and a molecular weight of 840.99 g/mol. Its IUPAC name is N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen.

Molecular Properties

Compound NameN-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen
PubChem CID160742572
Molecular FormulaC44H52N14O4
Molecular Weight840.99 g/mol
Exact Mass840.43
IUPAC NameN-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4C[C@@H](C)N[C@@H](C)C4)cnc32)cc1.NN=NN=NN[N+](=O)[O-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H27N7O2.C21H4.H3N7O2.9H2/c1-15-10-28(11-16(2)27-15)12-18-8-20-21(24-9-18)29(23(31)30-22(20)25-14-26-30)13-17-4-6-19(32-3)7-5-17;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7(8)9;;;;;;;;;/h4-9,14-16,27H,10-13H2,1-3H3;1H,2H3;(H2,1,3,5)(H,2,4,6);9*1H/t15-,16+;;;;;;;;;;;
InChIKeySUXRNTMVJZQDHI-ZFJASFJISA-N
XLogP3.94
TPSA220.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.99
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen with MolForge

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Related Compounds

N-[(aminodiazenyl)diazenyl]nitramide;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen
CID 157121505
heptadeca-1,3,5,7,9,11,13,15-octayne;(hydrazinylidenehydrazinylidene)-hydroperoxy-oxidoazanium;12-(hydroxymethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;molecular hydrogen
CID 161320099
12-[(2,5-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706258
12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115683
8-[(4-methoxyphenyl)methyl]-12-[[4-(oxolane-3-carbonyl)piperazin-1-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115316
8-[(3,4-dichlorophenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 72706441
8-[(3,5-difluoro-4-methoxyphenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115367
12-[[(1S,2S)-2-aminocyclohexyl]amino]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115833
12-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 161128565
CID 157259400
CID 157259400
12-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-8-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115438
8-[(4-methoxyphenyl)methyl]-12-[methyl(oxan-4-yl)amino]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118135069

Frequently Asked Questions

What is the IUPAC name of N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen?
The IUPAC name of N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen (CID 160742572) is N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen.
What is the SMILES notation for N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen?
The canonical SMILES for N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4C[C@@H](C)N[C@@H](C)C4)cnc32)cc1.NN=NN=NN[N+](=O)[O-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen?
The InChIKey is SUXRNTMVJZQDHI-ZFJASFJISA-N. The full InChI is InChI=1S/C23H27N7O2.C21H4.H3N7O2.9H2/c1-15-10-28(11-16(2)27-15)12-18-8-20-21(24-9-18)29(23(31)30-22(20)25-14-26-30)13-17-4-6-19(32-3)7-5-17;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7(8)9;;;;;;;;;/h4-9,14-16,27H,10-13H2,1-3H3;1H,2H3;(H2,1,3,5)(H,2,4,6);9*1H/t15-,16+;;;;;;;;;;;.
What are the key properties of N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen?
N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen has a molecular weight of 840.99 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(aminodiazenyl)diazenyl]nitramide;12-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;henicosa-1,3,5,7,9,11,13,15,17,19-decayne;molecular hydrogen is sourced from PubChem (CID 160742572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).