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

C27H42N4O6 — CID 54636209

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

1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea (PubChem CID 54636209) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea
• PubChem CID: 54636209
• Molecular Formula: C27H42N4O6
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.31
• IUPAC Name: 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea
• SMILES: CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCOCC1)[C@H](C)CO2
• InChI: InChI=1S/C27H42N4O6/c1-6-11-28-27(34)29-21-7-8-23-22(14-21)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-37-23)25(32)20-9-12-36-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24-/m0/s1
• InChIKey: UKJACKYBKVUGQZ-GLDPYIMESA-N
• XLogP: 2.98
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea (CID 54636209) is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea.

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

The canonical SMILES for 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea is CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CCOCC1)[C@H](C)CO2.

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

The InChIKey is UKJACKYBKVUGQZ-GLDPYIMESA-N. The full InChI is InChI=1S/C27H42N4O6/c1-6-11-28-27(34)29-21-7-8-23-22(14-21)26(33)30(4)16-24(35-5)18(2)15-31(19(3)17-37-23)25(32)20-9-12-36-13-10-20/h7-8,14,18-20,24H,6,9-13,15-17H2,1-5H3,(H2,28,29,34)/t18-,19+,24-/m0/s1.

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

1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea has a molecular weight of 518.66 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea is sourced from PubChem (CID 54636209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).