1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea

C28H39N5O5 — CID 54634905

About 1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea

1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea (PubChem CID 54634905) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea
• PubChem CID: 54634905
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: 1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea
• SMILES: CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C
• InChI: InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-14-22(30-28(36)29-21-10-8-7-9-11-21)12-13-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20-,25+/m1/s1
• InChIKey: IQTMUVYLQOIYPF-FHAGJXEFSA-N
• XLogP: 3.22
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea (CID 54634905) is 1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea.

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

The canonical SMILES for 1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea is CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@H]1C.

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

The InChIKey is IQTMUVYLQOIYPF-FHAGJXEFSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-19-15-33(26(34)17-31(3)4)20(2)18-38-24-14-22(30-28(36)29-21-10-8-7-9-11-21)12-13-23(24)27(35)32(5)16-25(19)37-6/h7-14,19-20,25H,15-18H2,1-6H3,(H2,29,30,36)/t19-,20-,25+/m1/s1.

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

1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea has a molecular weight of 525.65 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7R,8R)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-phenylurea is sourced from PubChem (CID 54634905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).