14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione

C28H21N3O3 — CID 46904465

IUPAC14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione
SMILESCOc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)NC3Cc1ccccc1
InChIInChI=1S/C28H21N3O3/c1-34-20-11-12-23-21(16-20)28(33)31-25-15-19-10-6-5-9-18(19)14-22(25)27(32)30-24(26(31)29-23)13-17-7-3-2-4-8-17/h2-12,14-16,24H,13H2,1H3,(H,30,32)
InChIKeySTWYZUMJQANYOH-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.57
Rot. Bonds3

About 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione

14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione (PubChem CID 46904465) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione.

Molecular Properties

Compound Name14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione
PubChem CID46904465
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione
SMILESCOc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)NC3Cc1ccccc1
InChIInChI=1S/C28H21N3O3/c1-34-20-11-12-23-21(16-20)28(33)31-25-15-19-10-6-5-9-18(19)14-22(25)27(32)30-24(26(31)29-23)13-17-7-3-2-4-8-17/h2-12,14-16,24H,13H2,1H3,(H,30,32)
InChIKeySTWYZUMJQANYOH-UHFFFAOYSA-N
XLogP4.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione?
The IUPAC name of 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione (CID 46904465) is 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione.
What is the SMILES notation for 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione?
The canonical SMILES for 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione is COc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)NC3Cc1ccccc1.
What is the InChIKey of 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione?
The InChIKey is STWYZUMJQANYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3/c1-34-20-11-12-23-21(16-20)28(33)31-25-15-19-10-6-5-9-18(19)14-22(25)27(32)30-24(26(31)29-23)13-17-7-3-2-4-8-17/h2-12,14-16,24H,13H2,1H3,(H,30,32).
What are the key properties of 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione?
14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione has a molecular weight of 447.49 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione is sourced from PubChem (CID 46904465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).