2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile

C28H35N9O3 — CID 172573686

About 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile

2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile (PubChem CID 172573686) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile
• PubChem CID: 172573686
• Molecular Formula: C28H35N9O3
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.29
• IUPAC Name: 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile
• SMILES: CCN1Cc2c(c(OCC#N)nn2C(C)CO)/C=C/c2[nH]nc3c(C)nc(cc23)-c2c(C)nn(C)c2OC(C)C1
• InChI: InChI=1S/C28H35N9O3/c1-7-36-13-17(3)40-28-25(18(4)33-35(28)6)23-12-21-22(31-32-26(21)19(5)30-23)9-8-20-24(14-36)37(16(2)15-38)34-27(20)39-11-10-29/h8-9,12,16-17,38H,7,11,13-15H2,1-6H3,(H,31,32)/b9-8+
• InChIKey: CNHYOLYPXBWFKH-CMDGGOBGSA-N
• XLogP: 3.40
• TPSA: 142.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile?

The IUPAC name of 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile (CID 172573686) is 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile.

What is the SMILES notation for 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile?

The canonical SMILES for 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile is CCN1Cc2c(c(OCC#N)nn2C(C)CO)/C=C/c2[nH]nc3c(C)nc(cc23)-c2c(C)nn(C)c2OC(C)C1.

What is the InChIKey of 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile?

The InChIKey is CNHYOLYPXBWFKH-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-7-36-13-17(3)40-28-25(18(4)33-35(28)6)23-12-21-22(31-32-26(21)19(5)30-23)9-8-20-24(14-36)37(16(2)15-38)34-27(20)39-11-10-29/h8-9,12,16-17,38H,7,11,13-15H2,1-6H3,(H,31,32)/b9-8+.

What are the key properties of 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile?

2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile has a molecular weight of 545.65 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-3,5,8,23-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-15-yl]oxy]acetonitrile is sourced from PubChem (CID 172573686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).