2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one

C41H53F3N6O5 — CID 159748476

About 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one

2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one (PubChem CID 159748476) has the molecular formula C41H53F3N6O5 and a molecular weight of 766.91 g/mol. Its IUPAC name is 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one
• PubChem CID: 159748476
• Molecular Formula: C41H53F3N6O5
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.40
• IUPAC Name: 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one
• SMILES: CC(C)C(=O)N1CCCCOc2cc(ccc2C(=O)CCC2(CN3CCCC3)CC2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1
• InChI: InChI=1S/C41H53F3N6O5/c1-29(2)37(52)50-20-5-6-22-54-35-24-31(10-13-33(35)34(51)14-15-40(16-17-40)27-49-18-3-4-19-49)25-36-46-38(48-39(47-36)55-28-41(42,43)44)45-26-30-8-11-32(12-9-30)53-23-7-21-50/h8-13,24,29H,3-7,14-23,25-28H2,1-2H3,(H,45,46,47,48)
• InChIKey: YQOVKDHYSFSNTO-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one?

The IUPAC name of 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one (CID 159748476) is 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one.

What is the SMILES notation for 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one?

The canonical SMILES for 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one is CC(C)C(=O)N1CCCCOc2cc(ccc2C(=O)CCC2(CN3CCCC3)CC2)Cc2nc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCC1.

What is the InChIKey of 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one?

The InChIKey is YQOVKDHYSFSNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F3N6O5/c1-29(2)37(52)50-20-5-6-22-54-35-24-31(10-13-33(35)34(51)14-15-40(16-17-40)27-49-18-3-4-19-49)25-36-46-38(48-39(47-36)55-28-41(42,43)44)45-26-30-8-11-32(12-9-30)53-23-7-21-50/h8-13,24,29H,3-7,14-23,25-28H2,1-2H3,(H,45,46,47,48).

What are the key properties of 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one?

2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one has a molecular weight of 766.91 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,20,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4,6,8(31),10(30),11,13,25(29),26-nonaen-20-yl]propan-1-one is sourced from PubChem (CID 159748476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).