CID 159485485

C44H52N10O6S2 — CID 159485485

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCOC(C)(C)C4)sc32)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].[H][H]
InChIInChI=1S/C22H25N5O3S.C22H2.H3N5O3S.11H2/c1-22(2)13-25(8-9-30-22)12-17-10-18-19-23-14-24-27(19)21(28)26(20(18)31-17)11-15-4-6-16(29-3)7-5-15;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(7-6)8-9;;;;;;;;;;;/h4-7,10,14H,8-9,11-13H2,1-3H3;1-2H;1,6,9H;11*1H/b;;2-1+,4-3+;;;;;;;;;;;
InChIKeyLXNIGCJLJXBOHX-XPGRZRFRSA-N
MW881.10 g/mol
LogP6.55
Rot. Bonds9

About CID 159485485

CID 159485485 (PubChem CID 159485485) has the molecular formula C44H52N10O6S2 and a molecular weight of 881.10 g/mol.

Molecular Properties

Compound NameCID 159485485
PubChem CID159485485
Molecular FormulaC44H52N10O6S2
Molecular Weight881.10 g/mol
Exact Mass880.35
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCOC(C)(C)C4)sc32)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].[H][H]
InChIInChI=1S/C22H25N5O3S.C22H2.H3N5O3S.11H2/c1-22(2)13-25(8-9-30-22)12-17-10-18-19-23-14-24-27(19)21(28)26(20(18)31-17)11-15-4-6-16(29-3)7-5-15;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(7-6)8-9;;;;;;;;;;;/h4-7,10,14H,8-9,11-13H2,1-3H3;1-2H;1,6,9H;11*1H/b;;2-1+,4-3+;;;;;;;;;;;
InChIKeyLXNIGCJLJXBOHX-XPGRZRFRSA-N
XLogP6.55
TPSA176.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.10
LogP ≤ 56.55
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 159264931
CID 159264931
8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 72707060
11-[[(2,2-dimethyloxan-4-yl)-ethylamino]methyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118692758
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
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
8-[(2-chlorophenyl)methyl]-11-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 159300168
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
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
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
11-(aminomethyl)-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 138659664
11-benzyl-8-[(3-chlorophenyl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118485525

Frequently Asked Questions

What is the IUPAC name of CID 159485485?
The IUPAC name of CID 159485485 (CID 159485485) is not available.
What is the SMILES notation for CID 159485485?
The canonical SMILES for CID 159485485 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCOC(C)(C)C4)sc32)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].[H][H].
What is the InChIKey of CID 159485485?
The InChIKey is LXNIGCJLJXBOHX-XPGRZRFRSA-N. The full InChI is InChI=1S/C22H25N5O3S.C22H2.H3N5O3S.11H2/c1-22(2)13-25(8-9-30-22)12-17-10-18-19-23-14-24-27(19)21(28)26(20(18)31-17)11-15-4-6-16(29-3)7-5-15;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(7-6)8-9;;;;;;;;;;;/h4-7,10,14H,8-9,11-13H2,1-3H3;1-2H;1,6,9H;11*1H/b;;2-1+,4-3+;;;;;;;;;;;.
What are the key properties of CID 159485485?
CID 159485485 has a molecular weight of 881.10 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159485485 is sourced from PubChem (CID 159485485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).