CID 159264931

C46H52N10O6S2 — CID 159264931

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOC2)CC4)cc1.[H]/N=N/N=N/N(OO)OS.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H25N5O3S.C23H4.H3N5O3S.10H2/c1-30-17-4-2-15(3-5-17)11-27-22-20(21-24-14-25-28(21)23(27)29)18-6-8-26(12-19(18)32-22)10-16-7-9-31-13-16;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(7-6)8-9;;;;;;;;;;/h2-5,14,16H,6-13H2,1H3;1H,2H3;1,6,9H;10*1H/b;;2-1+,4-3+;;;;;;;;;;
InChIKeyKWZCNJNCKKCMOI-IPSGASFFSA-N
MW905.12 g/mol
LogP6.47
Rot. Bonds9

About CID 159264931

CID 159264931 (PubChem CID 159264931) has the molecular formula C46H52N10O6S2 and a molecular weight of 905.12 g/mol.

Molecular Properties

Compound NameCID 159264931
PubChem CID159264931
Molecular FormulaC46H52N10O6S2
Molecular Weight905.12 g/mol
Exact Mass904.35
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOC2)CC4)cc1.[H]/N=N/N=N/N(OO)OS.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H25N5O3S.C23H4.H3N5O3S.10H2/c1-30-17-4-2-15(3-5-17)11-27-22-20(21-24-14-25-28(21)23(27)29)18-6-8-26(12-19(18)32-22)10-16-7-9-31-13-16;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(7-6)8-9;;;;;;;;;;/h2-5,14,16H,6-13H2,1H3;1H,2H3;1,6,9H;10*1H/b;;2-1+,4-3+;;;;;;;;;;
InChIKeyKWZCNJNCKKCMOI-IPSGASFFSA-N
XLogP6.47
TPSA176.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.12
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 157259400
CID 157259400
CID 159485485
CID 159485485
8-[(4-methoxyphenyl)methyl]-13-(piperidin-4-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485671
8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485654
8-[(4-methoxyphenyl)methyl]-13-(pyrimidin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485609
8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485626
tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate
CID 131745868
8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485613
methane;8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 157463116
13-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 126842986
6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one
CID 129090012
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

Frequently Asked Questions

What is the IUPAC name of CID 159264931?
The IUPAC name of CID 159264931 (CID 159264931) is not available.
What is the SMILES notation for CID 159264931?
The canonical SMILES for CID 159264931 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOC2)CC4)cc1.[H]/N=N/N=N/N(OO)OS.[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 CID 159264931?
The InChIKey is KWZCNJNCKKCMOI-IPSGASFFSA-N. The full InChI is InChI=1S/C23H25N5O3S.C23H4.H3N5O3S.10H2/c1-30-17-4-2-15(3-5-17)11-27-22-20(21-24-14-25-28(21)23(27)29)18-6-8-26(12-19(18)32-22)10-16-7-9-31-13-16;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(7-6)8-9;;;;;;;;;;/h2-5,14,16H,6-13H2,1H3;1H,2H3;1,6,9H;10*1H/b;;2-1+,4-3+;;;;;;;;;;.
What are the key properties of CID 159264931?
CID 159264931 has a molecular weight of 905.12 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159264931 is sourced from PubChem (CID 159264931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).