1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea

C25H38N4O5 — CID 54637324

About 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea

1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea (PubChem CID 54637324) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea.

Molecular Properties

• Compound Name: 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea
• PubChem CID: 54637324
• Molecular Formula: C25H38N4O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.28
• IUPAC Name: 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea
• SMILES: CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O
• InChI: InChI=1S/C25H38N4O5/c1-6-11-26-25(32)27-19-9-10-20-21(12-19)34-15-17(3)29(23(30)18-7-8-18)13-16(2)22(33-5)14-28(4)24(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H2,26,27,32)/t16-,17+,22+/m1/s1
• InChIKey: XUURLFLPAVFSEL-JLHGSKIFSA-N
• XLogP: 2.96
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea?

The IUPAC name of 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea (CID 54637324) is 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea.

What is the SMILES notation for 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea?

The canonical SMILES for 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea is CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O.

What is the InChIKey of 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea?

The InChIKey is XUURLFLPAVFSEL-JLHGSKIFSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-6-11-26-25(32)27-19-9-10-20-21(12-19)34-15-17(3)29(23(30)18-7-8-18)13-16(2)22(33-5)14-28(4)24(20)31/h9-10,12,16-18,22H,6-8,11,13-15H2,1-5H3,(H2,26,27,32)/t16-,17+,22+/m1/s1.

What are the key properties of 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea?

1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea has a molecular weight of 474.60 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,7R,8R)-5-(cyclopropanecarbonyl)-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-propylurea is sourced from PubChem (CID 54637324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).