(7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione

C30H43N5O5 — CID 110074182

About (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione

(7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione (PubChem CID 110074182) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione.

Molecular Properties

• Compound Name: (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione
• PubChem CID: 110074182
• Molecular Formula: C30H43N5O5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.33
• IUPAC Name: (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione
• SMILES: O=C1/C=C/CC2(CCN(CC(=O)N3CCCCCC3)CC2)C(=O)NCCCNC(=O)c2ccccc2OCCN1
• InChI: InChI=1S/C30H43N5O5/c36-26-11-7-12-30(13-20-34(21-14-30)23-27(37)35-18-5-1-2-6-19-35)29(39)33-16-8-15-32-28(38)24-9-3-4-10-25(24)40-22-17-31-26/h3-4,7,9-11H,1-2,5-6,8,12-23H2,(H,31,36)(H,32,38)(H,33,39)/b11-7+
• InChIKey: HEVOSKAUFACTHB-YRNVUSSQSA-N
• XLogP: 1.86
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione?

The IUPAC name of (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione (CID 110074182) is (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione.

What is the SMILES notation for (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione?

The canonical SMILES for (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione is O=C1/C=C/CC2(CCN(CC(=O)N3CCCCCC3)CC2)C(=O)NCCCNC(=O)c2ccccc2OCCN1.

What is the InChIKey of (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione?

The InChIKey is HEVOSKAUFACTHB-YRNVUSSQSA-N. The full InChI is InChI=1S/C30H43N5O5/c36-26-11-7-12-30(13-20-34(21-14-30)23-27(37)35-18-5-1-2-6-19-35)29(39)33-16-8-15-32-28(38)24-9-3-4-10-25(24)40-22-17-31-26/h3-4,7,9-11H,1-2,5-6,8,12-23H2,(H,31,36)(H,32,38)(H,33,39)/b11-7+.

What are the key properties of (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione?

(7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione has a molecular weight of 553.70 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-1'-[2-(azepan-1-yl)-2-oxoethyl]spiro[2-oxa-5,12,16-triazabicyclo[16.4.0]docosa-1(22),7,18,20-tetraene-10,4'-piperidine]-6,11,17-trione is sourced from PubChem (CID 110074182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).