6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid

C41H40N4O9S — CID 54613234

IUPAC6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid
SMILESCOc1ccccc1CNCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCNCc1ccccc1OC)C3=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C34H32N4O6.C7H8O3S/c1-43-27-9-5-3-7-21(27)19-35-15-17-37-31(39)23-11-13-25-30-26(14-12-24(29(23)30)32(37)40)34(42)38(33(25)41)18-16-36-20-22-8-4-6-10-28(22)44-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-14,35-36H,15-20H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyUGTQQMWDKQVUJJ-UHFFFAOYSA-N
MW764.86 g/mol
LogP4.87
Rot. Bonds13

About 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid

6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid (PubChem CID 54613234) has the molecular formula C41H40N4O9S and a molecular weight of 764.86 g/mol. Its IUPAC name is 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid
PubChem CID54613234
Molecular FormulaC41H40N4O9S
Molecular Weight764.86 g/mol
Exact Mass764.25
IUPAC Name6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid
SMILESCOc1ccccc1CNCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCNCc1ccccc1OC)C3=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C34H32N4O6.C7H8O3S/c1-43-27-9-5-3-7-21(27)19-35-15-17-37-31(39)23-11-13-25-30-26(14-12-24(29(23)30)32(37)40)34(42)38(33(25)41)18-16-36-20-22-8-4-6-10-28(22)44-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-14,35-36H,15-20H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyUGTQQMWDKQVUJJ-UHFFFAOYSA-N
XLogP4.87
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.86
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid?
The IUPAC name of 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid (CID 54613234) is 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid.
What is the SMILES notation for 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid?
The canonical SMILES for 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid is COc1ccccc1CNCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCNCc1ccccc1OC)C3=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid?
The InChIKey is UGTQQMWDKQVUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O6.C7H8O3S/c1-43-27-9-5-3-7-21(27)19-35-15-17-37-31(39)23-11-13-25-30-26(14-12-24(29(23)30)32(37)40)34(42)38(33(25)41)18-16-36-20-22-8-4-6-10-28(22)44-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-14,35-36H,15-20H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid?
6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid has a molecular weight of 764.86 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2-[(2-methoxyphenyl)methylamino]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;4-methylbenzenesulfonic acid is sourced from PubChem (CID 54613234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).