[2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate

C34H28N6O7S — CID 4103626

IUPAC[2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C34H28N6O7S/c1-19-9-10-20(2)29(17-19)48(44,45)47-27-16-11-22(18-28(27)46-4)31-30-21(3)37-39(23-12-14-24(15-13-23)40(42)43)32(30)36-33-34(41)35-25-7-5-6-8-26(25)38(31)33/h5-18,31H,1-4H3,(H,35,41)
InChIKeyQQNJPDOGIDYWEW-UHFFFAOYSA-N
MW664.70 g/mol
LogP6.07
Rot. Bonds7

About [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate

[2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 4103626) has the molecular formula C34H28N6O7S and a molecular weight of 664.70 g/mol. Its IUPAC name is [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID4103626
Molecular FormulaC34H28N6O7S
Molecular Weight664.70 g/mol
Exact Mass664.17
IUPAC Name[2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C34H28N6O7S/c1-19-9-10-20(2)29(17-19)48(44,45)47-27-16-11-22(18-28(27)46-4)31-30-21(3)37-39(23-12-14-24(15-13-23)40(42)43)32(30)36-33-34(41)35-25-7-5-6-8-26(25)38(31)33/h5-18,31H,1-4H3,(H,35,41)
InChIKeyQQNJPDOGIDYWEW-UHFFFAOYSA-N
XLogP6.07
TPSA158.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate with MolForge

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Related Compounds

[2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate
CID 99679269
(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 2425580
(17S)-17-[4-(difluoromethoxy)phenyl]-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 2425597
15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 3273364
(17S)-15-methyl-13-(4-nitrophenyl)-17-pyridin-2-yl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 2425493
(17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 99668773
17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 4829885
(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 97354244
17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 4558677
(17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
CID 136846237
(17S)-17-(4-ethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 98386633
(17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 51382256

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate (CID 4103626) is [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate is COc1cc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is QQNJPDOGIDYWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O7S/c1-19-9-10-20(2)29(17-19)48(44,45)47-27-16-11-22(18-28(27)46-4)31-30-21(3)37-39(23-12-14-24(15-13-23)40(42)43)32(30)36-33-34(41)35-25-7-5-6-8-26(25)38(31)33/h5-18,31H,1-4H3,(H,35,41).
What are the key properties of [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate?
[2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 664.70 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 4103626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).