6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione

C28H16N4O4 — CID 20587611

IUPAC6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione
SMILESCOc1ccc2c(c1)nc1c3ccc4c(=O)n5c6cc(OC)ccc6nc5c5ccc(c(=O)n21)c3c45
InChIInChI=1S/C28H16N4O4/c1-35-13-4-10-21-20(11-13)30-26-16-6-8-18-23-15(5-7-17(24(16)23)27(33)31(21)26)25-29-19-9-3-14(36-2)12-22(19)32(25)28(18)34/h3-12H,1-2H3
InChIKeyISTDNBYWCKYATP-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.36
Rot. Bonds2

About 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione

6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione (PubChem CID 20587611) has the molecular formula C28H16N4O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione.

Molecular Properties

Compound Name6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione
PubChem CID20587611
Molecular FormulaC28H16N4O4
Molecular Weight472.46 g/mol
Exact Mass472.12
IUPAC Name6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione
SMILESCOc1ccc2c(c1)nc1c3ccc4c(=O)n5c6cc(OC)ccc6nc5c5ccc(c(=O)n21)c3c45
InChIInChI=1S/C28H16N4O4/c1-35-13-4-10-21-20(11-13)30-26-16-6-8-18-23-15(5-7-17(24(16)23)27(33)31(21)26)25-29-19-9-3-14(36-2)12-22(19)32(25)28(18)34/h3-12H,1-2H3
InChIKeyISTDNBYWCKYATP-UHFFFAOYSA-N
XLogP4.36
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione?
The IUPAC name of 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione (CID 20587611) is 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione.
What is the SMILES notation for 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione?
The canonical SMILES for 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione is COc1ccc2c(c1)nc1c3ccc4c(=O)n5c6cc(OC)ccc6nc5c5ccc(c(=O)n21)c3c45.
What is the InChIKey of 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione?
The InChIKey is ISTDNBYWCKYATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O4/c1-35-13-4-10-21-20(11-13)30-26-16-6-8-18-23-15(5-7-17(24(16)23)27(33)31(21)26)25-29-19-9-3-14(36-2)12-22(19)32(25)28(18)34/h3-12H,1-2H3.
What are the key properties of 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione?
6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione has a molecular weight of 472.46 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,21-dimethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione is sourced from PubChem (CID 20587611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).