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

C25H34N4O5 — CID 54634694

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

1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (PubChem CID 54634694) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• PubChem CID: 54634694
• Molecular Formula: C25H34N4O5
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.25
• IUPAC Name: 1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• SMILES: COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN[C@@H](C)CO3)c1
• InChI: InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-10-9-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-7-6-8-20(11-18)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23+/m0/s1
• InChIKey: BCQFWAVPJHOPPW-HKARXFIJSA-N
• XLogP: 3.43
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (CID 54634694) is 1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

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

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

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

The InChIKey is BCQFWAVPJHOPPW-HKARXFIJSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-16-13-26-17(2)15-34-22-10-9-19(12-21(22)24(30)29(3)14-23(16)33-5)28-25(31)27-18-7-6-8-20(11-18)32-4/h6-12,16-17,23,26H,13-15H2,1-5H3,(H2,27,28,31)/t16-,17-,23+/m0/s1.

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

1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea has a molecular weight of 470.57 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is sourced from PubChem (CID 54634694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).