(16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene

C29H38N4O5 — CID 143377130

About (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene

(16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene (PubChem CID 143377130) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene.

Molecular Properties

• Compound Name: (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene
• PubChem CID: 143377130
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene
• SMILES: CN1C(=O)C(C2CC2)NCCOc2ccccc2/C=C/CNC(=O)CNC(=O)C1CO.Cc1ccccc1
• InChI: InChI=1S/C22H30N4O5.C7H8/c1-26-17(14-27)21(29)25-13-19(28)23-10-4-6-15-5-2-3-7-18(15)31-12-11-24-20(22(26)30)16-8-9-16;1-7-5-3-2-4-6-7/h2-7,16-17,20,24,27H,8-14H2,1H3,(H,23,28)(H,25,29);2-6H,1H3/b6-4+
• InChIKey: VDVAGVMYVTWTLD-CVDVRWGVSA-N
• XLogP: 1.51
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene?

The IUPAC name of (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene (CID 143377130) is (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene.

What is the SMILES notation for (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene?

The canonical SMILES for (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene is CN1C(=O)C(C2CC2)NCCOc2ccccc2/C=C/CNC(=O)CNC(=O)C1CO.Cc1ccccc1.

What is the InChIKey of (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene?

The InChIKey is VDVAGVMYVTWTLD-CVDVRWGVSA-N. The full InChI is InChI=1S/C22H30N4O5.C7H8/c1-26-17(14-27)21(29)25-13-19(28)23-10-4-6-15-5-2-3-7-18(15)31-12-11-24-20(22(26)30)16-8-9-16;1-7-5-3-2-4-6-7/h2-7,16-17,20,24,27H,8-14H2,1H3,(H,23,28)(H,25,29);2-6H,1H3/b6-4+;.

What are the key properties of (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene?

(16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene has a molecular weight of 522.65 g/mol, XLogP of 1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-6-cyclopropyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;toluene is sourced from PubChem (CID 143377130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).