4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione

C30H12N8O2 — CID 56945121

IUPAC4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione
SMILESO=C1c2nc3c4cccnc4c4ncccc4c3nc2C(=O)c2nc3c4cccnc4c4ncccc4c3nc21
InChIInChI=1S/C30H12N8O2/c39-29-25-26(36-22-14-6-2-10-32-18(14)17-13(21(22)35-25)5-1-9-31-17)30(40)28-27(29)37-23-15-7-3-11-33-19(15)20-16(24(23)38-28)8-4-12-34-20/h1-12H
InChIKeyDWLAMCHGYBATGG-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.54
Rot. Bonds

About 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione

4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione (PubChem CID 56945121) has the molecular formula C30H12N8O2 and a molecular weight of 516.48 g/mol. Its IUPAC name is 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione.

Molecular Properties

Compound Name4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione
PubChem CID56945121
Molecular FormulaC30H12N8O2
Molecular Weight516.48 g/mol
Exact Mass516.11
IUPAC Name4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione
SMILESO=C1c2nc3c4cccnc4c4ncccc4c3nc2C(=O)c2nc3c4cccnc4c4ncccc4c3nc21
InChIInChI=1S/C30H12N8O2/c39-29-25-26(36-22-14-6-2-10-32-18(14)17-13(21(22)35-25)5-1-9-31-17)30(40)28-27(29)37-23-15-7-3-11-33-19(15)20-16(24(23)38-28)8-4-12-34-20/h1-12H
InChIKeyDWLAMCHGYBATGG-UHFFFAOYSA-N
XLogP4.54
TPSA137.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione?
The IUPAC name of 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione (CID 56945121) is 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione.
What is the SMILES notation for 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione?
The canonical SMILES for 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione is O=C1c2nc3c4cccnc4c4ncccc4c3nc2C(=O)c2nc3c4cccnc4c4ncccc4c3nc21.
What is the InChIKey of 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione?
The InChIKey is DWLAMCHGYBATGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12N8O2/c39-29-25-26(36-22-14-6-2-10-32-18(14)17-13(21(22)35-25)5-1-9-31-17)30(40)28-27(29)37-23-15-7-3-11-33-19(15)20-16(24(23)38-28)8-4-12-34-20/h1-12H.
What are the key properties of 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione?
4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione has a molecular weight of 516.48 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),3,5(18),6(11),7,9,12(17),13,15,19,22,24(37),25(30),26,28,31(36),32,34-octadecaene-2,21-dione is sourced from PubChem (CID 56945121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).