(15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione

C26H22N4O2 — CID 10717111

IUPAC(15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione
SMILESCN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)CN(C)C(=O)/N=N\C1=O
InChIInChI=1S/C26H22N4O2/c1-29-15-19-13-11-17-7-3-5-9-21(17)23(19)24-20(14-12-18-8-4-6-10-22(18)24)16-30(2)26(32)28-27-25(29)31/h3-14H,15-16H2,1-2H3/b28-27-
InChIKeyZHFSRXZLLISTHL-DQSJHHFOSA-N
MW422.49 g/mol
LogP6.23
Rot. Bonds

About (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione

(15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione (PubChem CID 10717111) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione.

Molecular Properties

Compound Name(15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione
PubChem CID10717111
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name(15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione
SMILESCN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)CN(C)C(=O)/N=N\C1=O
InChIInChI=1S/C26H22N4O2/c1-29-15-19-13-11-17-7-3-5-9-21(17)23(19)24-20(14-12-18-8-4-6-10-22(18)24)16-30(2)26(32)28-27-25(29)31/h3-14H,15-16H2,1-2H3/b28-27-
InChIKeyZHFSRXZLLISTHL-DQSJHHFOSA-N
XLogP6.23
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione?
The IUPAC name of (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione (CID 10717111) is (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione.
What is the SMILES notation for (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione?
The canonical SMILES for (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione is CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)CN(C)C(=O)/N=N\C1=O.
What is the InChIKey of (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione?
The InChIKey is ZHFSRXZLLISTHL-DQSJHHFOSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-29-15-19-13-11-17-7-3-5-9-21(17)23(19)24-20(14-12-18-8-4-6-10-22(18)24)16-30(2)26(32)28-27-25(29)31/h3-14H,15-16H2,1-2H3/b28-27-.
What are the key properties of (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione?
(15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione has a molecular weight of 422.49 g/mol, XLogP of 6.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15E)-13,18-dimethyl-13,15,16,18-tetrazapentacyclo[18.8.0.02,11.03,8.023,28]octacosa-1(20),2(11),3,5,7,9,15,21,23,25,27-undecaene-14,17-dione is sourced from PubChem (CID 10717111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).