19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione

C26H25N3O4 — CID 46904487

IUPAC19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)NC3CC(C)C
InChIInChI=1S/C26H25N3O4/c1-14(2)9-20-24-27-19-13-23(33-4)22(32-3)12-17(19)26(31)29(24)21-11-16-8-6-5-7-15(16)10-18(21)25(30)28-20/h5-8,10-14,20H,9H2,1-4H3,(H,28,30)
InChIKeyQZEKZLGJLOTBFK-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.39
Rot. Bonds4

About 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione

19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione (PubChem CID 46904487) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione.

Molecular Properties

Compound Name19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione
PubChem CID46904487
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione
SMILESCOc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)NC3CC(C)C
InChIInChI=1S/C26H25N3O4/c1-14(2)9-20-24-27-19-13-23(33-4)22(32-3)12-17(19)26(31)29(24)21-11-16-8-6-5-7-15(16)10-18(21)25(30)28-20/h5-8,10-14,20H,9H2,1-4H3,(H,28,30)
InChIKeyQZEKZLGJLOTBFK-UHFFFAOYSA-N
XLogP4.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione?
The IUPAC name of 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione (CID 46904487) is 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione.
What is the SMILES notation for 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione?
The canonical SMILES for 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione is COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)NC3CC(C)C.
What is the InChIKey of 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione?
The InChIKey is QZEKZLGJLOTBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-14(2)9-20-24-27-19-13-23(33-4)22(32-3)12-17(19)26(31)29(24)21-11-16-8-6-5-7-15(16)10-18(21)25(30)28-20/h5-8,10-14,20H,9H2,1-4H3,(H,28,30).
What are the key properties of 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione?
19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione has a molecular weight of 443.50 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20-dimethoxy-14-(2-methylpropyl)-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17,19,21-nonaene-12,23-dione is sourced from PubChem (CID 46904487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).