6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride

C30H30Cl2N4O5 — CID 72712013

IUPAC6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride
SMILESCN(C)CCN1C(=O)c2ccc3c4c(c(C#Cc5ccc(O)cc5)cc(c24)C1=O)C(=O)N(CCN(C)C)C3=O.Cl.Cl
InChIInChI=1S/C30H28N4O5.2ClH/c1-31(2)13-15-33-27(36)21-11-12-22-26-24(30(39)34(28(22)37)16-14-32(3)4)19(17-23(25(21)26)29(33)38)8-5-18-6-9-20(35)10-7-18;;/h6-7,9-12,17,35H,13-16H2,1-4H3;2*1H
InChIKeyARGMNIUIFVYRHC-UHFFFAOYSA-N
MW597.50 g/mol
LogP3.10
Rot. Bonds6

About 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride

6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride (PubChem CID 72712013) has the molecular formula C30H30Cl2N4O5 and a molecular weight of 597.50 g/mol. Its IUPAC name is 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride.

Molecular Properties

Compound Name6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride
PubChem CID72712013
Molecular FormulaC30H30Cl2N4O5
Molecular Weight597.50 g/mol
Exact Mass596.16
IUPAC Name6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride
SMILESCN(C)CCN1C(=O)c2ccc3c4c(c(C#Cc5ccc(O)cc5)cc(c24)C1=O)C(=O)N(CCN(C)C)C3=O.Cl.Cl
InChIInChI=1S/C30H28N4O5.2ClH/c1-31(2)13-15-33-27(36)21-11-12-22-26-24(30(39)34(28(22)37)16-14-32(3)4)19(17-23(25(21)26)29(33)38)8-5-18-6-9-20(35)10-7-18;;/h6-7,9-12,17,35H,13-16H2,1-4H3;2*1H
InChIKeyARGMNIUIFVYRHC-UHFFFAOYSA-N
XLogP3.10
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride?
The IUPAC name of 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride (CID 72712013) is 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride.
What is the SMILES notation for 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride?
The canonical SMILES for 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride is CN(C)CCN1C(=O)c2ccc3c4c(c(C#Cc5ccc(O)cc5)cc(c24)C1=O)C(=O)N(CCN(C)C)C3=O.Cl.Cl.
What is the InChIKey of 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride?
The InChIKey is ARGMNIUIFVYRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5.2ClH/c1-31(2)13-15-33-27(36)21-11-12-22-26-24(30(39)34(28(22)37)16-14-32(3)4)19(17-23(25(21)26)29(33)38)8-5-18-6-9-20(35)10-7-18;;/h6-7,9-12,17,35H,13-16H2,1-4H3;2*1H.
What are the key properties of 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride?
6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride has a molecular weight of 597.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethynyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone;dihydrochloride is sourced from PubChem (CID 72712013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).