N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(9-oxo-11-propan-2-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-15-yl)propanamide

C33H47N3O4 — CID 110071166

About N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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 110071166) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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: 110071166
• Molecular Formula: C33H47N3O4
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.36
• IUPAC Name: N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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: Cc1ccccc1CN(CC1CCCO1)C(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2
• InChI: InChI=1S/C33H47N3O4/c1-25(2)35-22-29-20-27(13-15-31(29)40-18-8-4-7-17-34-32(37)24-35)14-16-33(38)36(23-30-12-9-19-39-30)21-28-11-6-5-10-26(28)3/h5-6,10-11,13,15,20,25,30H,4,7-9,12,14,16-19,21-24H2,1-3H3,(H,34,37)
• InChIKey: JPKKKMIETBIMII-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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 110071166) is N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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 Cc1ccccc1CN(CC1CCCO1)C(=O)CCc1ccc2c(c1)CN(C(C)C)CC(=O)NCCCCCO2.

What is the InChIKey of N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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 JPKKKMIETBIMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-25(2)35-22-29-20-27(13-15-31(29)40-18-8-4-7-17-34-32(37)24-35)14-16-33(38)36(23-30-12-9-19-39-30)21-28-11-6-5-10-26(28)3/h5-6,10-11,13,15,20,25,30H,4,7-9,12,14,16-19,21-24H2,1-3H3,(H,34,37).

What are the key properties of N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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 549.76 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-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 110071166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).