3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide

C33H41N3O5 — CID 54631788

About 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide

3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (PubChem CID 54631788) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
• PubChem CID: 54631788
• Molecular Formula: C33H41N3O5
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.30
• IUPAC Name: 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCc2ccccc2)[C@@H](C)CO3)c1
• InChI: InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24+,31+/m1/s1
• InChIKey: OXAYHDRNXZXDOZ-OXYPMYLPSA-N
• XLogP: 5.00
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?

The IUPAC name of 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (CID 54631788) is 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.

What is the SMILES notation for 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?

The canonical SMILES for 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCc2ccccc2)[C@@H](C)CO3)c1.

What is the InChIKey of 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?

The InChIKey is OXAYHDRNXZXDOZ-OXYPMYLPSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-23-20-36(17-16-25-10-7-6-8-11-25)24(2)22-41-30-15-14-27(19-29(30)33(38)35(3)21-31(23)40-5)34-32(37)26-12-9-13-28(18-26)39-4/h6-15,18-19,23-24,31H,16-17,20-22H2,1-5H3,(H,34,37)/t23-,24+,31+/m1/s1.

What are the key properties of 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide?

3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide has a molecular weight of 559.71 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is sourced from PubChem (CID 54631788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).