2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide

About 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 110067737) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name	2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide
PubChem CID	110067737
Molecular Formula	C28H40N4O3
Molecular Weight	480.65 g/mol
Exact Mass	480.31
IUPAC Name	2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide
SMILES	CN(C)CCCNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2
InChI	InChI=1S/C28H40N4O3/c1-31(2)16-9-15-29-27(33)19-24-12-13-26-25(18-24)21-32(20-23-10-5-3-6-11-23)22-28(34)30-14-7-4-8-17-35-26/h3,5-6,10-13,18H,4,7-9,14-17,19-22H2,1-2H3,(H,29,33)(H,30,34)
InChIKey	NIMLJYYMGYKJFO-UHFFFAOYSA-N
XLogP	2.98
TPSA	73.91 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide (CID 110067737) is 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide.

What is the SMILES notation for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide?

The canonical SMILES for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCNC(=O)Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2.

What is the InChIKey of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide?

The InChIKey is NIMLJYYMGYKJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-31(2)16-9-15-29-27(33)19-24-12-13-26-25(18-24)21-32(20-23-10-5-3-6-11-23)22-28(34)30-14-7-4-8-17-35-26/h3,5-6,10-13,18H,4,7-9,14-17,19-22H2,1-2H3,(H,29,33)(H,30,34).

What are the key properties of 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide?

2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 480.65 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(11-benzyl-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 110067737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).