1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

C40H57N5O7 — CID 70912257

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (PubChem CID 70912257) has the molecular formula C40H57N5O7 and a molecular weight of 719.92 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• PubChem CID: 70912257
• Molecular Formula: C40H57N5O7
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.43
• IUPAC Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• SMILES: COc1ccc(COCC(C)N2C[C@@H](C)[C@H](CN3CCCCC3)OCCCCC(C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C2=O)cc1
• InChI: InChI=1S/C40H57N5O7/c1-27-23-45(28(2)25-49-26-32-13-16-34(48-6)17-14-32)39(46)35-22-33(41-40(47)42-38-30(4)43-52-31(38)5)15-18-36(35)51-29(3)12-8-11-21-50-37(27)24-44-19-9-7-10-20-44/h13-18,22,27-29,37H,7-12,19-21,23-26H2,1-6H3,(H2,41,42,47)/t27-,28?,29?,37+/m1/s1
• InChIKey: ADOJXBHPOPJLMX-UTRZEBSWSA-N
• XLogP: 7.45
• TPSA: 127.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CID 70912257) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is COc1ccc(COCC(C)N2C[C@@H](C)[C@H](CN3CCCCC3)OCCCCC(C)Oc3ccc(NC(=O)Nc4c(C)noc4C)cc3C2=O)cc1.

What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

The InChIKey is ADOJXBHPOPJLMX-UTRZEBSWSA-N. The full InChI is InChI=1S/C40H57N5O7/c1-27-23-45(28(2)25-49-26-32-13-16-34(48-6)17-14-32)39(46)35-22-33(41-40(47)42-38-30(4)43-52-31(38)5)15-18-36(35)51-29(3)12-8-11-21-50-37(27)24-44-19-9-7-10-20-44/h13-18,22,27-29,37H,7-12,19-21,23-26H2,1-6H3,(H2,41,42,47)/t27-,28?,29?,37+/m1/s1.

What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea?

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea has a molecular weight of 719.92 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(9R,10R)-12-[1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3,10-dimethyl-13-oxo-9-(piperidin-1-ylmethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is sourced from PubChem (CID 70912257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).