11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide

C29H40N4O3 — CID 110067543

About 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide

11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide (PubChem CID 110067543) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide.

Molecular Properties

• Compound Name: 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
• PubChem CID: 110067543
• Molecular Formula: C29H40N4O3
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.31
• IUPAC Name: 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
• SMILES: CCN1CCCC1CNC(=O)c1ccc2c(c1)OCCCCCNC(=O)CN(Cc1ccccc1)C2
• InChI: InChI=1S/C29H40N4O3/c1-2-33-16-9-12-26(33)19-31-29(35)24-13-14-25-21-32(20-23-10-5-3-6-11-23)22-28(34)30-15-7-4-8-17-36-27(25)18-24/h3,5-6,10-11,13-14,18,26H,2,4,7-9,12,15-17,19-22H2,1H3,(H,30,34)(H,31,35)
• InChIKey: NVGMBIDDUXBUDR-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?

The IUPAC name of 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide (CID 110067543) is 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide.

What is the SMILES notation for 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?

The canonical SMILES for 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide is CCN1CCCC1CNC(=O)c1ccc2c(c1)OCCCCCNC(=O)CN(Cc1ccccc1)C2.

What is the InChIKey of 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?

The InChIKey is NVGMBIDDUXBUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-2-33-16-9-12-26(33)19-31-29(35)24-13-14-25-21-32(20-23-10-5-3-6-11-23)22-28(34)30-15-7-4-8-17-36-27(25)18-24/h3,5-6,10-11,13-14,18,26H,2,4,7-9,12,15-17,19-22H2,1H3,(H,30,34)(H,31,35).

What are the key properties of 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?

11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide has a molecular weight of 492.66 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide is sourced from PubChem (CID 110067543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).