(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

C28H36N8O — CID 170617864

IUPAC(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
SMILESCc1c2c(nn1CCN1CCCC1)CN(C)CC(C)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2
InChIInChI=1S/C28H36N8O/c1-19-17-33(3)18-27-22(20(2)36(32-27)14-13-35-11-5-6-12-35)8-10-26-23-15-21(7-9-25(23)30-31-26)24-16-29-34(4)28(24)37-19/h7-10,15-16,19H,5-6,11-14,17-18H2,1-4H3,(H,30,31)/b10-8+
InChIKeyMZQGITWUWGLAGC-CSKARUKUSA-N
MW500.65 g/mol
LogP3.95
Rot. Bonds3

About (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

(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 (PubChem CID 170617864) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170617864
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name(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
SMILESCc1c2c(nn1CCN1CCCC1)CN(C)CC(C)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2
InChIInChI=1S/C28H36N8O/c1-19-17-33(3)18-27-22(20(2)36(32-27)14-13-35-11-5-6-12-35)8-10-26-23-15-21(7-9-25(23)30-31-26)24-16-29-34(4)28(24)37-19/h7-10,15-16,19H,5-6,11-14,17-18H2,1-4H3,(H,30,31)/b10-8+
InChIKeyMZQGITWUWGLAGC-CSKARUKUSA-N
XLogP3.95
TPSA80.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c2c(nn1CCN1CCCC1)CN(C)CC(C)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2.
What is the InChIKey of (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?
The InChIKey is MZQGITWUWGLAGC-CSKARUKUSA-N. The full InChI is InChI=1S/C28H36N8O/c1-19-17-33(3)18-27-22(20(2)36(32-27)14-13-35-11-5-6-12-35)8-10-26-23-15-21(7-9-25(23)30-31-26)24-16-29-34(4)28(24)37-19/h7-10,15-16,19H,5-6,11-14,17-18H2,1-4H3,(H,30,31)/b10-8+.
What are the key properties of (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?
(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 has a molecular weight of 500.65 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170617864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).