(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

C21H20N4O3 — CID 178184969

IUPAC(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
SMILESCc1coc2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1OCCOC2
InChIInChI=1S/C21H20N4O3/c1-13-11-28-20-12-26-7-8-27-21-17(10-22-25(21)2)14-3-5-18-16(9-14)19(24-23-18)6-4-15(13)20/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24)/b6-4-
InChIKeySMOLRRBOJBEJJD-XQRVVYSFSA-N
MW376.42 g/mol
LogP3.94
Rot. Bonds

About (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

(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 (PubChem CID 178184969) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178184969
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(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
SMILESCc1coc2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1OCCOC2
InChIInChI=1S/C21H20N4O3/c1-13-11-28-20-12-26-7-8-27-21-17(10-22-25(21)2)14-3-5-18-16(9-14)19(24-23-18)6-4-15(13)20/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24)/b6-4-
InChIKeySMOLRRBOJBEJJD-XQRVVYSFSA-N
XLogP3.94
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
(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
(13R,21E)-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15,17,19,21,23(30),25,27-decaen-31-one
CID 170434469
(13R)-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15,17,19,21,23(30),25,27-decaen-31-one
CID 174156220
(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
5,13,15,18-tetramethyl-8,11-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),14,19(26),21,23-octaene
CID 170618487
2-[(9S,17E)-15-ethoxy-9-ethyl-5,10-dimethyl-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]ethanol
CID 170448246
(13R,21E)-17-[(dimethylamino)methyl]-5-methyl-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23(30),25,27-decaen-31-one
CID 170617641

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1coc2c1/C=C\c1[nH]nc3ccc(cc13)-c1cnn(C)c1OCCOC2.
What is the InChIKey of (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?
The InChIKey is SMOLRRBOJBEJJD-XQRVVYSFSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-11-28-20-12-26-7-8-27-21-17(10-22-25(21)2)14-3-5-18-16(9-14)19(24-23-18)6-4-15(13)20/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24)/b6-4-.
What are the key properties of (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?
(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 has a molecular weight of 376.42 g/mol, XLogP of 3.94, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178184969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).