(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene

C31H43N9O2 — CID 172573593

About (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene

(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene (PubChem CID 172573593) has the molecular formula C31H43N9O2 and a molecular weight of 573.75 g/mol. Its IUPAC name is (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene.

Molecular Properties

• Compound Name: (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene
• PubChem CID: 172573593
• Molecular Formula: C31H43N9O2
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.35
• IUPAC Name: (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene
• SMILES: CCOc1nn([C@@H](C)CN2CCCCC2)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2
• InChI: InChI=1S/C31H43N9O2/c1-7-41-30-23-11-12-25-24-15-26(32-16-27(24)34-33-25)29-22(4)35-38(6)31(29)42-21(3)18-37(5)19-28(23)40(36-30)20(2)17-39-13-9-8-10-14-39/h11-12,15-16,20-21H,7-10,13-14,17-19H2,1-6H3,(H,33,34)/b12-11+/t20-,21-/m0/s1
• InChIKey: WHDJDPWKGPYHKT-GOHIESPPSA-N
• XLogP: 4.69
• TPSA: 102.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene?

The IUPAC name of (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene (CID 172573593) is (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene.

What is the SMILES notation for (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene?

The canonical SMILES for (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene is CCOc1nn([C@@H](C)CN2CCCCC2)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1O[C@@H](C)CN(C)C2.

What is the InChIKey of (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene?

The InChIKey is WHDJDPWKGPYHKT-GOHIESPPSA-N. The full InChI is InChI=1S/C31H43N9O2/c1-7-41-30-23-11-12-25-24-15-26(32-16-27(24)34-33-25)29-22(4)35-38(6)31(29)42-21(3)18-37(5)19-28(23)40(36-30)20(2)17-39-13-9-8-10-14-39/h11-12,15-16,20-21H,7-10,13-14,17-19H2,1-6H3,(H,33,34)/b12-11+/t20-,21-/m0/s1.

What are the key properties of (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene?

(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene has a molecular weight of 573.75 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-13-[(2S)-1-piperidin-1-ylpropan-2-yl]-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaene is sourced from PubChem (CID 172573593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).