9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione

C28H18N2O4 — CID 177440034

IUPAC9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione
SMILESCc1ccc2oc3nc4c(cc3c(=O)c2c1)CCc1cc2c(=O)c3cc(C)ccc3oc2nc1-4
InChIInChI=1S/C28H18N2O4/c1-13-3-7-21-17(9-13)25(31)19-11-15-5-6-16-12-20-26(32)18-10-14(2)4-8-22(18)34-28(20)30-24(16)23(15)29-27(19)33-21/h3-4,7-12H,5-6H2,1-2H3
InChIKeySTOQGWGEWZUGMS-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.38
Rot. Bonds

About 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione

9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione (PubChem CID 177440034) has the molecular formula C28H18N2O4 and a molecular weight of 446.46 g/mol. Its IUPAC name is 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione.

Molecular Properties

Compound Name9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione
PubChem CID177440034
Molecular FormulaC28H18N2O4
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC Name9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione
SMILESCc1ccc2oc3nc4c(cc3c(=O)c2c1)CCc1cc2c(=O)c3cc(C)ccc3oc2nc1-4
InChIInChI=1S/C28H18N2O4/c1-13-3-7-21-17(9-13)25(31)19-11-15-5-6-16-12-20-26(32)18-10-14(2)4-8-22(18)34-28(20)30-24(16)23(15)29-27(19)33-21/h3-4,7-12H,5-6H2,1-2H3
InChIKeySTOQGWGEWZUGMS-UHFFFAOYSA-N
XLogP5.38
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione with MolForge

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Related Compounds

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CID 10776931

Frequently Asked Questions

What is the IUPAC name of 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione?
The IUPAC name of 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione (CID 177440034) is 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione.
What is the SMILES notation for 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione?
The canonical SMILES for 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione is Cc1ccc2oc3nc4c(cc3c(=O)c2c1)CCc1cc2c(=O)c3cc(C)ccc3oc2nc1-4.
What is the InChIKey of 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione?
The InChIKey is STOQGWGEWZUGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O4/c1-13-3-7-21-17(9-13)25(31)19-11-15-5-6-16-12-20-26(32)18-10-14(2)4-8-22(18)34-28(20)30-24(16)23(15)29-27(19)33-21/h3-4,7-12H,5-6H2,1-2H3.
What are the key properties of 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione?
9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione has a molecular weight of 446.46 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,24-dimethyl-5,28-dioxa-3,30-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6(11),7,9,14,18,20(29),22(27),23,25-dodecaene-12,21-dione is sourced from PubChem (CID 177440034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).