1-cyclohexyl-3-[(4R,7S,8S)-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

C27H44N4O4 — CID 54637603

About 1-cyclohexyl-3-[(4R,7S,8S)-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-cyclohexyl-3-[(4R,7S,8S)-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 54637603) has the molecular formula C27H44N4O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4R,7S,8S)-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-cyclohexyl-3-[(4R,7S,8S)-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: 54637603
• Molecular Formula: C27H44N4O4
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.34
• IUPAC Name: 1-cyclohexyl-3-[(4R,7S,8S)-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)NC3CCCCC3)ccc2OC[C@H]1C
• InChI: InChI=1S/C27H44N4O4/c1-6-14-31-16-19(2)25(34-5)17-30(4)26(32)23-15-22(12-13-24(23)35-18-20(31)3)29-27(33)28-21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,28,29,33)/t19-,20+,25+/m0/s1
• InChIKey: HHIWKORDMJYJAR-WZOHSFFVSA-N
• XLogP: 4.36
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4R,7S,8S)-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-cyclohexyl-3-[(4R,7S,8S)-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 54637603) is 1-cyclohexyl-3-[(4R,7S,8S)-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-cyclohexyl-3-[(4R,7S,8S)-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-cyclohexyl-3-[(4R,7S,8S)-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)NC3CCCCC3)ccc2OC[C@H]1C.

What is the InChIKey of 1-cyclohexyl-3-[(4R,7S,8S)-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 HHIWKORDMJYJAR-WZOHSFFVSA-N. The full InChI is InChI=1S/C27H44N4O4/c1-6-14-31-16-19(2)25(34-5)17-30(4)26(32)23-15-22(12-13-24(23)35-18-20(31)3)29-27(33)28-21-10-8-7-9-11-21/h12-13,15,19-21,25H,6-11,14,16-18H2,1-5H3,(H2,28,29,33)/t19-,20+,25+/m0/s1.

What are the key properties of 1-cyclohexyl-3-[(4R,7S,8S)-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-cyclohexyl-3-[(4R,7S,8S)-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 488.67 g/mol, XLogP of 4.36, 5 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,8S)-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 54637603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).