2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol

C25H32N8O3 — CID 172573486

IUPAC2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol
SMILESCCOc1nn(C(C)CO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1OCCN(C)C2
InChIInChI=1S/C25H32N8O3/c1-6-35-24-17-7-8-19-18-11-20(26-12-21(18)28-27-19)23-16(3)29-32(5)25(23)36-10-9-31(4)13-22(17)33(30-24)15(2)14-34/h7-8,11-12,15,34H,6,9-10,13-14H2,1-5H3,(H,27,28)/b8-7+
InChIKeyADPLUVLBESXFTA-BQYQJAHWSA-N
MW492.58 g/mol
LogP2.81
Rot. Bonds4

About 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol

2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol (PubChem CID 172573486) has the molecular formula C25H32N8O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol.

Molecular Properties

Compound Name2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol
PubChem CID172573486
Molecular FormulaC25H32N8O3
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Name2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol
SMILESCCOc1nn(C(C)CO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1OCCN(C)C2
InChIInChI=1S/C25H32N8O3/c1-6-35-24-17-7-8-19-18-11-20(26-12-21(18)28-27-19)23-16(3)29-32(5)25(23)36-10-9-31(4)13-22(17)33(30-24)15(2)14-34/h7-8,11-12,15,34H,6,9-10,13-14H2,1-5H3,(H,27,28)/b8-7+
InChIKeyADPLUVLBESXFTA-BQYQJAHWSA-N
XLogP2.81
TPSA119.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol with MolForge

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Related Compounds

(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
(2S)-2-[(8S,17E)-15-ethoxy-3,5,8,10-tetramethyl-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-nonaen-13-yl]-N-methylpropan-1-amine
CID 172573733
2-[[(20E)-16-(1-hydroxypropan-2-yl)-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),17,20,22,25,28-nonaen-18-yl]oxy]acetonitrile
CID 172572872
(2S)-2-[(8S,17E)-15-ethyl-3,5,8,10-tetramethyl-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-nonaen-13-yl]propan-1-ol
CID 172573424
2-[(8S,17E)-15-ethoxy-3,5,8-trimethyl-10-propan-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-nonaen-13-yl]ethanol
CID 172572799
2-[(E)-amino-[(14E)-12-(1-hydroxypropan-2-ylimino)-3,5,10-trimethyl-7-oxa-4,5,10,17,18,21-hexazatetracyclo[14.5.2.02,6.019,23]tricosa-1(21),2(6),3,14,16,19,22-heptaen-13-ylidene]methoxy]acetonitrile
CID 172573510
[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5-dimethyl-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-nonaen-15-yl]oxy thiohypofluorite
CID 172573408
2-[(17E)-10-cyclopropyl-15-ethoxy-3,5,8-trimethyl-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-nonaen-13-yl]ethanol
CID 172572956
2-[(8R,17E)-15-ethoxy-10-ethyl-3,5,8-trimethyl-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-nonaen-13-yl]ethanol
CID 172573004
2-[(17E)-15-ethoxy-23-fluoro-3,5,8,10-tetramethyl-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-nonaen-13-yl]propan-1-ol
CID 177061645
2-[(8S,17E)-3,5,8,15-tetramethyl-10-propan-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-nonaen-13-yl]ethanol
CID 172573709
2-[(8S,17E)-10-ethyl-3,5,8-trimethyl-15-[2-(methylideneamino)ethoxy]-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-nonaen-13-yl]ethanol
CID 172573736

Frequently Asked Questions

What is the IUPAC name of 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol?
The IUPAC name of 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol (CID 172573486) is 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol.
What is the SMILES notation for 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol?
The canonical SMILES for 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol is CCOc1nn(C(C)CO)c2c1/C=C/c1n[nH]c3cnc(cc13)-c1c(C)nn(C)c1OCCN(C)C2.
What is the InChIKey of 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol?
The InChIKey is ADPLUVLBESXFTA-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H32N8O3/c1-6-35-24-17-7-8-19-18-11-20(26-12-21(18)28-27-19)23-16(3)29-32(5)25(23)36-10-9-31(4)13-22(17)33(30-24)15(2)14-34/h7-8,11-12,15,34H,6,9-10,13-14H2,1-5H3,(H,27,28)/b8-7+.
What are the key properties of 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol?
2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol has a molecular weight of 492.58 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(17E)-15-ethoxy-3,5,10-trimethyl-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-nonaen-13-yl]propan-1-ol is sourced from PubChem (CID 172573486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).