1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one

C39H49F3N6O5 — CID 158578973

IUPAC1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one
SMILESCCC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(C(=O)CCC3(CN4CCCC4)CC3)c(c2)OCCC1
InChIInChI=1S/C39H49F3N6O5/c1-2-35(50)48-19-5-21-51-30-10-7-28(8-11-30)25-43-36-44-34(45-37(46-36)53-27-39(40,41)42)24-29-9-12-31(33(23-29)52-22-6-20-48)32(49)13-14-38(15-16-38)26-47-17-3-4-18-47/h7-12,23H,2-6,13-22,24-27H2,1H3,(H,43,44,45,46)
InChIKeyPBKDFWCTQAFDJF-UHFFFAOYSA-N
MW738.85 g/mol
LogP6.64
Rot. Bonds9

About 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one

1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one (PubChem CID 158578973) has the molecular formula C39H49F3N6O5 and a molecular weight of 738.85 g/mol. Its IUPAC name is 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one.

Molecular Properties

Compound Name1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one
PubChem CID158578973
Molecular FormulaC39H49F3N6O5
Molecular Weight738.85 g/mol
Exact Mass738.37
IUPAC Name1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one
SMILESCCC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(C(=O)CCC3(CN4CCCC4)CC3)c(c2)OCCC1
InChIInChI=1S/C39H49F3N6O5/c1-2-35(50)48-19-5-21-51-30-10-7-28(8-11-30)25-43-36-44-34(45-37(46-36)53-27-39(40,41)42)24-29-9-12-31(33(23-29)52-22-6-20-48)32(49)13-14-38(15-16-38)26-47-17-3-4-18-47/h7-12,23H,2-6,13-22,24-27H2,1H3,(H,43,44,45,46)
InChIKeyPBKDFWCTQAFDJF-UHFFFAOYSA-N
XLogP6.64
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one with MolForge

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Related Compounds

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
1-[19-propyl-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one
CID 158089896
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
18-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,21,30-hexazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3(30),4,6,10(29),11,13(28),23,26-nonaen-22-one
CID 146691262
19-N-ethyl-13-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-6-(2,2,2-trifluoroethoxy)-15,23-dioxa-3,5,7,9,19,30-hexazatetracyclo[22.2.2.14,8.110,14]triaconta-1(27),4(30),5,7,10(29),11,13,24(28),25-nonaene-13,19-dicarboxamide
CID 67475742
ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 149245135
propan-2-yl 20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
CID 157177221
19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 161428341
tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate
CID 54674273
methyl 6-(2,2,2-trifluoroethoxy)-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carboxylate
CID 67475804
N-(2,2-dimethylbutyl)-6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carboxamide
CID 118502146
ethyl 23-oxo-5-(2,2,2-trifluoroethoxy)spiro[14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-9,1'-cyclopropane]-18-carboxylate
CID 159493989

Frequently Asked Questions

What is the IUPAC name of 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one?
The IUPAC name of 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one (CID 158578973) is 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one.
What is the SMILES notation for 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one?
The canonical SMILES for 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one is CCC(=O)N1CCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(C(=O)CCC3(CN4CCCC4)CC3)c(c2)OCCC1.
What is the InChIKey of 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one?
The InChIKey is PBKDFWCTQAFDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F3N6O5/c1-2-35(50)48-19-5-21-51-30-10-7-28(8-11-30)25-43-36-44-34(45-37(46-36)53-27-39(40,41)42)24-29-9-12-31(33(23-29)52-22-6-20-48)32(49)13-14-38(15-16-38)26-47-17-3-4-18-47/h7-12,23H,2-6,13-22,24-27H2,1H3,(H,43,44,45,46).
What are the key properties of 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one?
1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one has a molecular weight of 738.85 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[19-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-13-yl]-3-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]propan-1-one is sourced from PubChem (CID 158578973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).