CID 157259400

C46H56N10O6S2 — CID 157259400

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3c(C)c(CN4C[C@@H](C)O[C@@H](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/C23H27N5O3S.C23H4.H3N5O3S.11H2/c1-14-9-26(10-15(2)31-14)12-19-16(3)20-21-24-13-25-28(21)23(29)27(22(20)32-19)11-17-5-7-18(30-4)8-6-17;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;;;;;;;;;;;/h5-8,13-15H,9-12H2,1-4H3;1H,2H3;1,6,9H;11*1H/b;;2-1+,4-3+;;;;;;;;;;;/t14-,15+;;;;;;;;;;;;;
InChIKeyAXGYVGOJKLPDLB-CKDMYYQWSA-N
MW909.15 g/mol
LogP7.24
Rot. Bonds9

About CID 157259400

CID 157259400 (PubChem CID 157259400) has the molecular formula C46H56N10O6S2 and a molecular weight of 909.15 g/mol.

Molecular Properties

Compound NameCID 157259400
PubChem CID157259400
Molecular FormulaC46H56N10O6S2
Molecular Weight909.15 g/mol
Exact Mass908.38
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3c(C)c(CN4C[C@@H](C)O[C@@H](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/C23H27N5O3S.C23H4.H3N5O3S.11H2/c1-14-9-26(10-15(2)31-14)12-19-16(3)20-21-24-13-25-28(21)23(29)27(22(20)32-19)11-17-5-7-18(30-4)8-6-17;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;;;;;;;;;;;/h5-8,13-15H,9-12H2,1-4H3;1H,2H3;1,6,9H;11*1H/b;;2-1+,4-3+;;;;;;;;;;;/t14-,15+;;;;;;;;;;;;;
InChIKeyAXGYVGOJKLPDLB-CKDMYYQWSA-N
XLogP7.24
TPSA176.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.15
LogP ≤ 57.24
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'}

Analyze CID 157259400 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 159264931
CID 159264931
11-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123221951
CID 159485485
CID 159485485
11-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123585077
11-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118485567
11-(isoindol-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118692820
11-[[(2R,6S)-2,6-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;methane
CID 157053027
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;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-[(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
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
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

Frequently Asked Questions

What is the IUPAC name of CID 157259400?
The IUPAC name of CID 157259400 (CID 157259400) is not available.
What is the SMILES notation for CID 157259400?
The canonical SMILES for CID 157259400 is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1ccc(Cn2c(=O)n3ncnc3c3c(C)c(CN4C[C@@H](C)O[C@@H](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 157259400?
The InChIKey is AXGYVGOJKLPDLB-CKDMYYQWSA-N. The full InChI is InChI=1S/C23H27N5O3S.C23H4.H3N5O3S.11H2/c1-14-9-26(10-15(2)31-14)12-19-16(3)20-21-24-13-25-28(21)23(29)27(22(20)32-19)11-17-5-7-18(30-4)8-6-17;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;;;;;;;;;;;/h5-8,13-15H,9-12H2,1-4H3;1H,2H3;1,6,9H;11*1H/b;;2-1+,4-3+;;;;;;;;;;;/t14-,15+;;;;;;;;;;;;;.
What are the key properties of CID 157259400?
CID 157259400 has a molecular weight of 909.15 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157259400 is sourced from PubChem (CID 157259400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).