(17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene

C20H22N8O — CID 172572836

IUPAC(17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene
SMILESCc1c2c(nn1C)CNCCOc1c(cnn1C)-c1cc3c(n[nH]c3cn1)/C=C/2
InChIInChI=1S/C20H22N8O/c1-12-13-4-5-16-14-8-17(22-11-18(14)25-24-16)15-9-23-28(3)20(15)29-7-6-21-10-19(13)26-27(12)2/h4-5,8-9,11,21H,6-7,10H2,1-3H3,(H,24,25)/b5-4+
InChIKeyUNAFVWXNHKSNAV-SNAWJCMRSA-N
MW390.45 g/mol
LogP2.05
Rot. Bonds

About (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene

(17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene (PubChem CID 172572836) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene.

Molecular Properties

Compound Name(17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene
PubChem CID172572836
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name(17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene
SMILESCc1c2c(nn1C)CNCCOc1c(cnn1C)-c1cc3c(n[nH]c3cn1)/C=C/2
InChIInChI=1S/C20H22N8O/c1-12-13-4-5-16-14-8-17(22-11-18(14)25-24-16)15-9-23-28(3)20(15)29-7-6-21-10-19(13)26-27(12)2/h4-5,8-9,11,21H,6-7,10H2,1-3H3,(H,24,25)/b5-4+
InChIKeyUNAFVWXNHKSNAV-SNAWJCMRSA-N
XLogP2.05
TPSA98.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene with MolForge

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Related Compounds

(18E)-5,15-dimethyl-7,11-dioxa-4,5,16,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene
CID 164538527
(18E)-N-[2-(dimethylamino)ethyl]-5-methyl-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538505
(18E)-5-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538361
(18E)-5-methyl-N-propan-2-yl-8,11-dioxa-4,5,13,21,22,25-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
CID 178184920
(17E)-5,10,14-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaen-11-one
CID 170618676
(18E)-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxamide
CID 164538327
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
(18E)-N-[3-(dimethylamino)propyl]-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxamide
CID 164538463
(17E)-5,15-dimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170449784
(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
methyl 5-methyl-22-(oxan-2-yl)-7,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-14-carboxylate
CID 174014062
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

Frequently Asked Questions

What is the IUPAC name of (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene?
The IUPAC name of (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene (CID 172572836) is (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene.
What is the SMILES notation for (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene?
The canonical SMILES for (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene is Cc1c2c(nn1C)CNCCOc1c(cnn1C)-c1cc3c(n[nH]c3cn1)/C=C/2.
What is the InChIKey of (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene?
The InChIKey is UNAFVWXNHKSNAV-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H22N8O/c1-12-13-4-5-16-14-8-17(22-11-18(14)25-24-16)15-9-23-28(3)20(15)29-7-6-21-10-19(13)26-27(12)2/h4-5,8-9,11,21H,6-7,10H2,1-3H3,(H,24,25)/b5-4+.
What are the key properties of (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene?
(17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene has a molecular weight of 390.45 g/mol, XLogP of 2.05, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-5,14,15-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),3,12,15,17,19,22,25-nonaene is sourced from PubChem (CID 172572836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).