(8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile

C25H30N10O2 — CID 177367445

About (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile

(8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile (PubChem CID 177367445) has the molecular formula C25H30N10O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile.

Molecular Properties

• Compound Name: (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile
• PubChem CID: 177367445
• Molecular Formula: C25H30N10O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile
• SMILES: CCN1Cc2c(c(C#N)nn2C)/C=C/c2cnc3c(N)nc(cn23)-c2c(COC)nn(C)c2O[C@@H](C)C1
• InChI: InChI=1S/C25H30N10O2/c1-6-34-11-15(2)37-25-22(20(14-36-5)31-33(25)4)19-12-35-16(10-28-24(35)23(27)29-19)7-8-17-18(9-26)30-32(3)21(17)13-34/h7-8,10,12,15H,6,11,13-14H2,1-5H3,(H2,27,29)/b8-7+/t15-/m0/s1
• InChIKey: INSJUOACRANFKU-KIUWMYQTSA-N
• XLogP: 2.24
• TPSA: 137.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile?

The IUPAC name of (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile (CID 177367445) is (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile.

What is the SMILES notation for (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile?

The canonical SMILES for (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile is CCN1Cc2c(c(C#N)nn2C)/C=C/c2cnc3c(N)nc(cn23)-c2c(COC)nn(C)c2O[C@@H](C)C1.

What is the InChIKey of (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile?

The InChIKey is INSJUOACRANFKU-KIUWMYQTSA-N. The full InChI is InChI=1S/C25H30N10O2/c1-6-34-11-15(2)37-25-22(20(14-36-5)31-33(25)4)19-12-35-16(10-28-24(35)23(27)29-19)7-8-17-18(9-26)30-32(3)21(17)13-34/h7-8,10,12,15H,6,11,13-14H2,1-5H3,(H2,27,29)/b8-7+/t15-/m0/s1.

What are the key properties of (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile?

(8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile has a molecular weight of 502.58 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,17E)-23-amino-10-ethyl-3-(methoxymethyl)-5,8,13-trimethyl-7-oxa-4,5,10,13,14,21,24,26-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaene-15-carbonitrile is sourced from PubChem (CID 177367445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).