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

C26H35N3O5 — CID 54632563

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

4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (PubChem CID 54632563) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
• PubChem CID: 54632563
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO3)cc1
• InChI: InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m1/s1
• InChIKey: NCKJLHVNZDVZFX-YTZAWJCFSA-N
• XLogP: 3.38
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (CID 54632563) is 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.

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

The canonical SMILES for 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO3)cc1.

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

The InChIKey is NCKJLHVNZDVZFX-YTZAWJCFSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-17-14-28(3)18(2)16-34-23-12-9-20(13-22(23)26(31)29(4)15-24(17)33-6)27-25(30)19-7-10-21(32-5)11-8-19/h7-13,17-18,24H,14-16H2,1-6H3,(H,27,30)/t17-,18+,24+/m1/s1.

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

4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide has a molecular weight of 469.58 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is sourced from PubChem (CID 54632563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).