6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile

C36H30N4O4 — CID 146653646

IUPAC6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile
SMILESCCCC(C)N1C(=O)c2ccc3c4c(C#N)cc5c6c(cc(C#N)c(c7ccc(c2c37)C1=O)c64)C(O)N(C(C)CCC)C5=O
InChIInChI=1S/C36H30N4O4/c1-5-7-17(3)39-33(41)23-11-9-21-27-19(15-37)13-25-31-26(36(44)40(35(25)43)18(4)8-6-2)14-20(16-38)28(32(27)31)22-10-12-24(34(39)42)30(23)29(21)22/h9-14,17-18,35,43H,5-8H2,1-4H3
InChIKeyLAGZCUQYFWKXQO-UHFFFAOYSA-N
MW582.66 g/mol
LogP6.90
Rot. Bonds6

About 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile

6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile (PubChem CID 146653646) has the molecular formula C36H30N4O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile.

Molecular Properties

Compound Name6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile
PubChem CID146653646
Molecular FormulaC36H30N4O4
Molecular Weight582.66 g/mol
Exact Mass582.23
IUPAC Name6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile
SMILESCCCC(C)N1C(=O)c2ccc3c4c(C#N)cc5c6c(cc(C#N)c(c7ccc(c2c37)C1=O)c64)C(O)N(C(C)CCC)C5=O
InChIInChI=1S/C36H30N4O4/c1-5-7-17(3)39-33(41)23-11-9-21-27-19(15-37)13-25-31-26(36(44)40(35(25)43)18(4)8-6-2)14-20(16-38)28(32(27)31)22-10-12-24(34(39)42)30(23)29(21)22/h9-14,17-18,35,43H,5-8H2,1-4H3
InChIKeyLAGZCUQYFWKXQO-UHFFFAOYSA-N
XLogP6.90
TPSA125.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 56.90
H-Bond Donors ≤ 51
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 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile?
The IUPAC name of 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile (CID 146653646) is 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile.
What is the SMILES notation for 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile?
The canonical SMILES for 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile is CCCC(C)N1C(=O)c2ccc3c4c(C#N)cc5c6c(cc(C#N)c(c7ccc(c2c37)C1=O)c64)C(O)N(C(C)CCC)C5=O.
What is the InChIKey of 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile?
The InChIKey is LAGZCUQYFWKXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O4/c1-5-7-17(3)39-33(41)23-11-9-21-27-19(15-37)13-25-31-26(36(44)40(35(25)43)18(4)8-6-2)14-20(16-38)28(32(27)31)22-10-12-24(34(39)42)30(23)29(21)22/h9-14,17-18,35,43H,5-8H2,1-4H3.
What are the key properties of 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile?
6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile has a molecular weight of 582.66 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8,17,19-trioxo-7,18-di(pentan-2-yl)-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-11,26-dicarbonitrile is sourced from PubChem (CID 146653646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).