2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine

C39H43N3O5 — CID 166830035

IUPAC2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine
SMILESCOc1cc2c3c4c1Oc1cc5c(cc1O4)C(Cc1ccc(OCCN(C)C)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC5
InChIInChI=1S/C39H43N3O5/c1-40(2)16-17-44-32-11-8-25-19-30-29-23-35-34(21-26(29)12-14-41(30)3)46-38-36(43-5)22-27-13-15-42(4)31(37(27)39(38)47-35)18-24-6-9-28(10-7-24)45-33(32)20-25/h6-11,20-23,30-31H,12-19H2,1-5H3
InChIKeyBCOZGYXXITZOIU-UHFFFAOYSA-N
MW633.79 g/mol
LogP7.18
Rot. Bonds5

About 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine

2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine (PubChem CID 166830035) has the molecular formula C39H43N3O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine
PubChem CID166830035
Molecular FormulaC39H43N3O5
Molecular Weight633.79 g/mol
Exact Mass633.32
IUPAC Name2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine
SMILESCOc1cc2c3c4c1Oc1cc5c(cc1O4)C(Cc1ccc(OCCN(C)C)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC5
InChIInChI=1S/C39H43N3O5/c1-40(2)16-17-44-32-11-8-25-19-30-29-23-35-34(21-26(29)12-14-41(30)3)46-38-36(43-5)22-27-13-15-42(4)31(37(27)39(38)47-35)18-24-6-9-28(10-7-24)45-33(32)20-25/h6-11,20-23,30-31H,12-19H2,1-5H3
InChIKeyBCOZGYXXITZOIU-UHFFFAOYSA-N
XLogP7.18
TPSA55.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine
CID 166829943
(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl) 2-(dimethylamino)acetate
CID 123167757
(14S)-20,21,25-trimethoxy-9,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 66804344
(8R,22R)-28-methoxy-7,23-dimethyl-16,30,32-trioxa-7,23-diazaoctacyclo[20.9.3.217,20.14,31.03,8.010,15.026,34.029,33]heptatriaconta-1(31),2,4(35),10(15),11,13,17(37),18,20(36),26,28,33-dodecaen-14-ol
CID 163067077
13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide
CID 166829992
9,10,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene
CID 628519
[(1S,14R)-9,20,21-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-25-yl]methanol
CID 118335032
(8S,21R)-16,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol
CID 14527218
N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide
CID 166829990
2-[3-[[(14R)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl]oxy]propyl]isoindole-1,3-dione
CID 90137568
(1R,14S)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol;hydrochloride
CID 154828006
(1S,14S)-9,15,20,21,25-pentamethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
CID 42613691

Frequently Asked Questions

What is the IUPAC name of 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine (CID 166830035) is 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine is COc1cc2c3c4c1Oc1cc5c(cc1O4)C(Cc1ccc(OCCN(C)C)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC5.
What is the InChIKey of 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine?
The InChIKey is BCOZGYXXITZOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O5/c1-40(2)16-17-44-32-11-8-25-19-30-29-23-35-34(21-26(29)12-14-41(30)3)46-38-36(43-5)22-27-13-15-42(4)31(37(27)39(38)47-35)18-24-6-9-28(10-7-24)45-33(32)20-25/h6-11,20-23,30-31H,12-19H2,1-5H3.
What are the key properties of 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine?
2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine has a molecular weight of 633.79 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 166830035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).