(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile

C27H32N8O2 — CID 170617953

IUPAC(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile
SMILESCCCn1nc(OC(C)C)c2c1CN(C)CC(C#N)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2
InChIInChI=1S/C27H32N8O2/c1-6-11-35-25-16-33(4)15-19(13-28)37-27-22(14-29-34(27)5)18-7-9-23-21(12-18)24(31-30-23)10-8-20(25)26(32-35)36-17(2)3/h7-10,12,14,17,19H,6,11,15-16H2,1-5H3,(H,30,31)/b10-8+
InChIKeyWGFHVFWITMERAQ-CSKARUKUSA-N
MW500.61 g/mol
LogP4.24
Rot. Bonds4

About (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile

(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile (PubChem CID 170617953) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile.

Molecular Properties

Compound Name(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile
PubChem CID170617953
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile
SMILESCCCn1nc(OC(C)C)c2c1CN(C)CC(C#N)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2
InChIInChI=1S/C27H32N8O2/c1-6-11-35-25-16-33(4)15-19(13-28)37-27-22(14-29-34(27)5)18-7-9-23-21(12-18)24(31-30-23)10-8-20(25)26(32-35)36-17(2)3/h7-10,12,14,17,19H,6,11,15-16H2,1-5H3,(H,30,31)/b10-8+
InChIKeyWGFHVFWITMERAQ-CSKARUKUSA-N
XLogP4.24
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile?
The IUPAC name of (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile (CID 170617953) is (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile.
What is the SMILES notation for (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile?
The canonical SMILES for (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile is CCCn1nc(OC(C)C)c2c1CN(C)CC(C#N)Oc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2.
What is the InChIKey of (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile?
The InChIKey is WGFHVFWITMERAQ-CSKARUKUSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-6-11-35-25-16-33(4)15-19(13-28)37-27-22(14-29-34(27)5)18-7-9-23-21(12-18)24(31-30-23)10-8-20(25)26(32-35)36-17(2)3/h7-10,12,14,17,19H,6,11,15-16H2,1-5H3,(H,30,31)/b10-8+.
What are the key properties of (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile?
(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile has a molecular weight of 500.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-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-8-carbonitrile is sourced from PubChem (CID 170617953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).