3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one

C41H53F3N6O5 — CID 147509399

About 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one

3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one (PubChem CID 147509399) has the molecular formula C41H53F3N6O5 and a molecular weight of 766.91 g/mol. Its IUPAC name is 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one
• PubChem CID: 147509399
• Molecular Formula: C41H53F3N6O5
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.40
• IUPAC Name: 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(C(=O)CCC3(CN4CCCC4)CC3)c(c2)OCCC1
• InChI: InChI=1S/C41H53F3N6O5/c1-29(2)23-37(52)50-19-5-21-53-32-10-7-30(8-11-32)26-45-38-46-36(47-39(48-38)55-28-41(42,43)44)25-31-9-12-33(35(24-31)54-22-6-20-50)34(51)13-14-40(15-16-40)27-49-17-3-4-18-49/h7-12,24,29H,3-6,13-23,25-28H2,1-2H3,(H,45,46,47,48)
• InChIKey: FIZPAVKYKMRMFW-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• 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 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one (CID 147509399) is 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one is CC(C)CC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(C(=O)CCC3(CN4CCCC4)CC3)c(c2)OCCC1.

What is the InChIKey of 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one?

The InChIKey is FIZPAVKYKMRMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F3N6O5/c1-29(2)23-37(52)50-19-5-21-53-32-10-7-30(8-11-32)26-45-38-46-36(47-39(48-38)55-28-41(42,43)44)25-31-9-12-33(35(24-31)54-22-6-20-50)34(51)13-14-40(15-16-40)27-49-17-3-4-18-49/h7-12,24,29H,3-6,13-23,25-28H2,1-2H3,(H,45,46,47,48).

What are the key properties of 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one?

3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one has a molecular weight of 766.91 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[13-[3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propanoyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,19,30-pentazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4,6,8(30),10(29),11,13,24(28),25-nonaen-19-yl]butan-1-one is sourced from PubChem (CID 147509399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).