(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene

C21H21N5O3 — CID 170618112

IUPAC(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
SMILESCc1onc2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1O[C@@H](C)COC2
InChIInChI=1S/C21H21N5O3/c1-12-10-27-11-20-15(13(2)29-25-20)5-7-19-16-8-14(4-6-18(16)23-24-19)17-9-22-26(3)21(17)28-12/h4-9,12H,10-11H2,1-3H3,(H,23,24)/b7-5-/t12-/m0/s1
InChIKeyIMTQMNXBHJUQNZ-HWPRWLFBSA-N
MW391.43 g/mol
LogP3.73
Rot. Bonds

About (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene

(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene (PubChem CID 170618112) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene.

Molecular Properties

Compound Name(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
PubChem CID170618112
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
SMILESCc1onc2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1O[C@@H](C)COC2
InChIInChI=1S/C21H21N5O3/c1-12-10-27-11-20-15(13(2)29-25-20)5-7-19-16-8-14(4-6-18(16)23-24-19)17-9-22-26(3)21(17)28-12/h4-9,12H,10-11H2,1-3H3,(H,23,24)/b7-5-/t12-/m0/s1
InChIKeyIMTQMNXBHJUQNZ-HWPRWLFBSA-N
XLogP3.73
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene with MolForge

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Related Compounds

(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 178184967
(8S,17E)-10-ethyl-5,8,14,15-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),3,12,15,17,19(26),21,23-nonaene
CID 170617884
(8S,17E)-5,8,10,15-tetramethyl-14-(2-morpholin-4-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617669
(17E)-5,8,10,15-tetramethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617864
2-methyl-4-[(8S,17E)-5,8,10,15-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),3,12,15,17,19(26),21,23-nonaen-14-yl]butan-2-ol
CID 170447212
(17E)-5,15-dimethyl-7,10,13-trioxa-4,5,20,21-tetrazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 178184969
(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-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
CID 170618156
(19E)-5,11,17-trimethyl-15-(2-pyrrolidin-1-ylethyl)-7,10,13-trioxa-4,5,15,16,22,23-hexazapentacyclo[19.5.2.02,6.014,18.024,28]octacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaene
CID 170447099
(8S,18E)-15-ethoxy-5,8,10-trimethyl-7-oxa-4,5,10,16,21,22-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12(17),13,15,18,20(27),22,24-decaene
CID 170448297
2-[(17E)-5,8,10-trimethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-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]ethyl hypofluorite
CID 170618345
(17E)-15-(methoxymethyl)-5,13-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 170618291
(3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol
CID 178184927

Frequently Asked Questions

What is the IUPAC name of (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The IUPAC name of (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene (CID 170618112) is (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene.
What is the SMILES notation for (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The canonical SMILES for (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene is Cc1onc2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1O[C@@H](C)COC2.
What is the InChIKey of (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The InChIKey is IMTQMNXBHJUQNZ-HWPRWLFBSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-10-27-11-20-15(13(2)29-25-20)5-7-19-16-8-14(4-6-18(16)23-24-19)17-9-22-26(3)21(17)28-12/h4-9,12H,10-11H2,1-3H3,(H,23,24)/b7-5-/t12-/m0/s1.
What are the key properties of (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene has a molecular weight of 391.43 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene is sourced from PubChem (CID 170618112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).