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

C28H40N4O5 — CID 54635761

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

1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (PubChem CID 54635761) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• PubChem CID: 54635761
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: 1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• SMILES: CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@@H]1C
• InChI: InChI=1S/C28H40N4O5/c1-7-13-32-16-19(2)26(36-6)17-31(4)27(33)24-15-22(11-12-25(24)37-18-20(32)3)30-28(34)29-21-9-8-10-23(14-21)35-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H2,29,30,34)/t19-,20+,26+/m1/s1
• InChIKey: VODLQKFCPVQGMS-GOHWNWGWSA-N
• XLogP: 4.56
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (CID 54635761) is 1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-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,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)Nc3cccc(OC)c3)ccc2OC[C@@H]1C.

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

The InChIKey is VODLQKFCPVQGMS-GOHWNWGWSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-7-13-32-16-19(2)26(36-6)17-31(4)27(33)24-15-22(11-12-25(24)37-18-20(32)3)30-28(34)29-21-9-8-10-23(14-21)35-5/h8-12,14-15,19-20,26H,7,13,16-18H2,1-6H3,(H2,29,30,34)/t19-,20+,26+/m1/s1.

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

1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea has a molecular weight of 512.65 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is sourced from PubChem (CID 54635761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).