N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide

C38H49N3O6 — CID 110071145

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide (PubChem CID 110071145) has the molecular formula C38H49N3O6 and a molecular weight of 643.83 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
• PubChem CID: 110071145
• Molecular Formula: C38H49N3O6
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.36
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide
• SMILES: CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)C(=O)CCc2ccc3c(c2)CN(C(C)C)CC(=O)NCCCCCO3)cc1
• InChI: InChI=1S/C38H49N3O6/c1-4-44-33-13-8-31(9-14-33)24-40(20-18-30-11-16-35-36(23-30)47-27-46-35)38(43)17-12-29-10-15-34-32(22-29)25-41(28(2)3)26-37(42)39-19-6-5-7-21-45-34/h8-11,13-16,22-23,28H,4-7,12,17-21,24-27H2,1-3H3,(H,39,42)
• InChIKey: UUHTZBZPDDIACY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide (CID 110071145) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)C(=O)CCc2ccc3c(c2)CN(C(C)C)CC(=O)NCCCCCO3)cc1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?

The InChIKey is UUHTZBZPDDIACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O6/c1-4-44-33-13-8-31(9-14-33)24-40(20-18-30-11-16-35-36(23-30)47-27-46-35)38(43)17-12-29-10-15-34-32(22-29)25-41(28(2)3)26-37(42)39-19-6-5-7-21-45-34/h8-11,13-16,22-23,28H,4-7,12,17-21,24-27H2,1-3H3,(H,39,42).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide has a molecular weight of 643.83 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(4-ethoxyphenyl)methyl]-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide is sourced from PubChem (CID 110071145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).