10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C36H36N4O4 — CID 87290439

IUPAC10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCN(CC)CCc1c2c3c(ccc4c5ccc6c7c(ccc(c(c1CCN(CC)CC)c34)c75)C(=O)NC6=O)C(=O)NC2=O
InChIInChI=1S/C36H36N4O4/c1-5-39(6-2)17-15-21-22(16-18-40(7-3)8-4)32-31-26(35(43)38-36(32)44)13-10-20-19-9-12-24-29-25(34(42)37-33(24)41)14-11-23(27(19)29)28(21)30(20)31/h9-14H,5-8,15-18H2,1-4H3,(H,37,41,42)(H,38,43,44)
InChIKeyIUFFFESOSTYWMV-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.27
Rot. Bonds10

About 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 87290439) has the molecular formula C36H36N4O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID87290439
Molecular FormulaC36H36N4O4
Molecular Weight588.71 g/mol
Exact Mass588.27
IUPAC Name10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCN(CC)CCc1c2c3c(ccc4c5ccc6c7c(ccc(c(c1CCN(CC)CC)c34)c75)C(=O)NC6=O)C(=O)NC2=O
InChIInChI=1S/C36H36N4O4/c1-5-39(6-2)17-15-21-22(16-18-40(7-3)8-4)32-31-26(35(43)38-36(32)44)13-10-20-19-9-12-24-29-25(34(42)37-33(24)41)14-11-23(27(19)29)28(21)30(20)31/h9-14H,5-8,15-18H2,1-4H3,(H,37,41,42)(H,38,43,44)
InChIKeyIUFFFESOSTYWMV-UHFFFAOYSA-N
XLogP5.27
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 87290439) is 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCN(CC)CCc1c2c3c(ccc4c5ccc6c7c(ccc(c(c1CCN(CC)CC)c34)c75)C(=O)NC6=O)C(=O)NC2=O.
What is the InChIKey of 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is IUFFFESOSTYWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O4/c1-5-39(6-2)17-15-21-22(16-18-40(7-3)8-4)32-31-26(35(43)38-36(32)44)13-10-20-19-9-12-24-29-25(34(42)37-33(24)41)14-11-23(27(19)29)28(21)30(20)31/h9-14H,5-8,15-18H2,1-4H3,(H,37,41,42)(H,38,43,44).
What are the key properties of 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 588.71 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-bis[2-(diethylamino)ethyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 87290439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).