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

C32H46N4O4 — CID 54631455

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

1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (PubChem CID 54631455) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• PubChem CID: 54631455
• Molecular Formula: C32H46N4O4
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.35
• IUPAC Name: 1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C
• InChI: InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24+,30-/m0/s1
• InChIKey: ONZMGLOOFFOJCP-BBANNHEPSA-N
• XLogP: 5.19
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea (CID 54631455) is 1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea.

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

The canonical SMILES for 1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C.

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

The InChIKey is ONZMGLOOFFOJCP-BBANNHEPSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-23-20-36(18-17-25-11-7-5-8-12-25)24(2)22-40-29-16-15-27(34-32(38)33-26-13-9-6-10-14-26)19-28(29)31(37)35(3)21-30(23)39-4/h5,7-8,11-12,15-16,19,23-24,26,30H,6,9-10,13-14,17-18,20-22H2,1-4H3,(H2,33,34,38)/t23-,24+,30-/m0/s1.

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

1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea has a molecular weight of 550.74 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea is sourced from PubChem (CID 54631455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).