(17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene

C25H31N5O — CID 170618385

IUPAC(17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene
SMILESC=C1/C=C/c2c(C)nn(C)c2CN(C)CC(C)Oc2c(cnn2C)-c2ccc(C)c1c2
InChIInChI=1S/C25H31N5O/c1-16-8-10-20-12-22(16)17(2)9-11-21-19(4)27-29(6)24(21)15-28(5)14-18(3)31-25-23(20)13-26-30(25)7/h8-13,18H,2,14-15H2,1,3-7H3/b11-9+
InChIKeyUEZQKXHHNZCIBB-PKNBQFBNSA-N
MW417.56 g/mol
LogP4.38
Rot. Bonds

About (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene

(17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene (PubChem CID 170618385) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene.

Molecular Properties

Compound Name(17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene
PubChem CID170618385
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name(17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene
SMILESC=C1/C=C/c2c(C)nn(C)c2CN(C)CC(C)Oc2c(cnn2C)-c2ccc(C)c1c2
InChIInChI=1S/C25H31N5O/c1-16-8-10-20-12-22(16)17(2)9-11-21-19(4)27-29(6)24(21)15-28(5)14-18(3)31-25-23(20)13-26-30(25)7/h8-13,18H,2,14-15H2,1,3-7H3/b11-9+
InChIKeyUEZQKXHHNZCIBB-PKNBQFBNSA-N
XLogP4.38
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene with MolForge

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Related Compounds

(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 170618156
(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 178184967
(17E)-5,8,10,15-tetramethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617864
(8S,17E)-5,8,10,15-tetramethyl-14-(2-morpholin-4-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617669
2-methyl-4-[(8S,17E)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]butan-2-ol
CID 170447212
(8S,17E)-3,5,8,10,13,15,23-heptamethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 172572915
(8S,17E)-10-ethyl-5,8,14,15-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617884
2-[(17E)-5,8,10-trimethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethyl hypofluorite
CID 170618345
(17E)-3-(methoxymethyl)-5,8,10,13,15-pentamethyl-7-oxa-4,5,10,13,14,20,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene
CID 177367404
(8S,18E)-15-ethoxy-5,8,10-trimethyl-7-oxa-4,5,10,16,21,22-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12(17),13,15,18,20(27),22,24-decaene
CID 170448297
2-[(17E)-15-ethoxy-5,8,10,23-tetramethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethanol
CID 172573467
(19E)-5,11,17-trimethyl-15-(2-pyrrolidin-1-ylethyl)-7,10,13-trioxa-4,5,15,16,22,23-hexazapentacyclo[19.5.2.02,6.014,18.024,28]octacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaene
CID 170447099

Frequently Asked Questions

What is the IUPAC name of (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene?
The IUPAC name of (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene (CID 170618385) is (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene.
What is the SMILES notation for (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene?
The canonical SMILES for (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene is C=C1/C=C/c2c(C)nn(C)c2CN(C)CC(C)Oc2c(cnn2C)-c2ccc(C)c1c2.
What is the InChIKey of (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene?
The InChIKey is UEZQKXHHNZCIBB-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H31N5O/c1-16-8-10-20-12-22(16)17(2)9-11-21-19(4)27-29(6)24(21)15-28(5)14-18(3)31-25-23(20)13-26-30(25)7/h8-13,18H,2,14-15H2,1,3-7H3/b11-9+.
What are the key properties of (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene?
(17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene has a molecular weight of 417.56 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-5,8,10,13,15,21-hexamethyl-19-methylidene-7-oxa-4,5,10,13,14-pentazatetracyclo[18.3.1.02,6.012,16]tetracosa-1(24),2(6),3,12(16),14,17,20,22-octaene is sourced from PubChem (CID 170618385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).