6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol

C46H48N8O6 — CID 139117714

IUPAC6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol
SMILESCCO.CCO.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCN(Cc1ccccn1)Cc1ccccn1)C(=O)N(CCN(Cc1ccccn1)Cc1ccccn1)C3=O
InChIInChI=1S/C42H36N8O4.2C2H6O/c51-39-33-13-15-35-38-36(42(54)50(41(35)53)24-22-48(27-31-11-3-7-19-45-31)28-32-12-4-8-20-46-32)16-14-34(37(33)38)40(52)49(39)23-21-47(25-29-9-1-5-17-43-29)26-30-10-2-6-18-44-30;2*1-2-3/h1-20H,21-28H2;2*3H,2H2,1H3
InChIKeyMGDGMHKGUWGOKT-UHFFFAOYSA-N
MW808.94 g/mol
LogP5.01
Rot. Bonds14

About 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol

6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol (PubChem CID 139117714) has the molecular formula C46H48N8O6 and a molecular weight of 808.94 g/mol. Its IUPAC name is 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol.

Molecular Properties

Compound Name6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol
PubChem CID139117714
Molecular FormulaC46H48N8O6
Molecular Weight808.94 g/mol
Exact Mass808.37
IUPAC Name6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol
SMILESCCO.CCO.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCN(Cc1ccccn1)Cc1ccccn1)C(=O)N(CCN(Cc1ccccn1)Cc1ccccn1)C3=O
InChIInChI=1S/C42H36N8O4.2C2H6O/c51-39-33-13-15-35-38-36(42(54)50(41(35)53)24-22-48(27-31-11-3-7-19-45-31)28-32-12-4-8-20-46-32)16-14-34(37(33)38)40(52)49(39)23-21-47(25-29-9-1-5-17-43-29)26-30-10-2-6-18-44-30;2*1-2-3/h1-20H,21-28H2;2*3H,2H2,1H3
InChIKeyMGDGMHKGUWGOKT-UHFFFAOYSA-N
XLogP5.01
TPSA173.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.94
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol 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

[8-Methyl-2-(pyridin-4-yl)quinolin-4-yl](4-phenylpiperazin-1-yl)methanone
CID 1257121
6,13-Bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 15401784
6,13-Bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 71458562
2-[3-[4-[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione iodide
CID 156020812
6,13-Bis(1-methylquinolin-1-ium-5-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 168269751
6,13-Bis[(pyridin-3-yl)methyl]-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 2925566
(7,8-Dimethyl-2-pyridin-3-ylquinolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 2220703
[4-(2-Methylbenzyl)piperazin-1-yl][2-(pyridin-4-yl)quinolin-4-yl]methanone
CID 2965723
15-(2-Pyridin-2-ylethyl)-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10383361
6,13-Bis(1-methylquinolin-1-ium-6-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 168277024
6,13-Bis(1-methylquinolin-1-ium-3-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 168294623
2-Pyridin-2-ylmethyl-benzo[de]isoquinoline-1,3-dione
CID 3157201

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol?
The IUPAC name of 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol (CID 139117714) is 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol.
What is the SMILES notation for 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol?
The canonical SMILES for 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol is CCO.CCO.O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCN(Cc1ccccn1)Cc1ccccn1)C(=O)N(CCN(Cc1ccccn1)Cc1ccccn1)C3=O.
What is the InChIKey of 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol?
The InChIKey is MGDGMHKGUWGOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N8O4.2C2H6O/c51-39-33-13-15-35-38-36(42(54)50(41(35)53)24-22-48(27-31-11-3-7-19-45-31)28-32-12-4-8-20-46-32)16-14-34(37(33)38)40(52)49(39)23-21-47(25-29-9-1-5-17-43-29)26-30-10-2-6-18-44-30;2*1-2-3/h1-20H,21-28H2;2*3H,2H2,1H3.
What are the key properties of 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol?
6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol has a molecular weight of 808.94 g/mol, XLogP of 5.01, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2-[bis(pyridin-2-ylmethyl)amino]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;ethanol is sourced from PubChem (CID 139117714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).