(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

C25H28N6O3 — CID 170449784

IUPAC(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
SMILESCc1[nH]nc2c1/C=C/c1nn(C3CCCCO3)c3ccc(cc13)-c1cnn(C)c1OCCCO2
InChIInChI=1S/C25H28N6O3/c1-16-18-8-9-21-19-14-17(7-10-22(19)31(29-21)23-6-3-4-11-32-23)20-15-26-30(2)25(20)34-13-5-12-33-24(18)28-27-16/h7-10,14-15,23H,3-6,11-13H2,1-2H3,(H,27,28)/b9-8+
InChIKeyZFBNHWISSPROKX-CMDGGOBGSA-N
MW460.54 g/mol
LogP4.50
Rot. Bonds1

About (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

(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 (PubChem CID 170449784) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170449784
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name(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
SMILESCc1[nH]nc2c1/C=C/c1nn(C3CCCCO3)c3ccc(cc13)-c1cnn(C)c1OCCCO2
InChIInChI=1S/C25H28N6O3/c1-16-18-8-9-21-19-14-17(7-10-22(19)31(29-21)23-6-3-4-11-32-23)20-15-26-30(2)25(20)34-13-5-12-33-24(18)28-27-16/h7-10,14-15,23H,3-6,11-13H2,1-2H3,(H,27,28)/b9-8+
InChIKeyZFBNHWISSPROKX-CMDGGOBGSA-N
XLogP4.50
TPSA92.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(17Z)-5,8,15-trimethyl-21-(oxan-2-yl)-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170618095
(8S,17E)-5,8,13-trimethyl-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(16),14,17,19,22(26),23-nonaene-15-carboxylic acid
CID 170618233
(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(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(16),14,17,19,22(26),23-nonaen-11-one
CID 170444938
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
15-methyl-6-methylsulfonyl-9,13-dioxa-6,7,15,16,23,24-hexazahexacyclo[17.5.2.22,5.04,8.014,18.022,25]octacosa-1(24),2,4,7,14(18),16,19(26),20,22(25),27-decaene
CID 178007056
(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
(8R)-13-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5,10-dimethyl-21-(oxan-2-yl)-15-propan-2-yloxy-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),14,17,19,22(26),23-nonaene-8-carboxamide
CID 174156348
3-bromo-5-[5-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]-1-(oxan-2-yl)indazole;phosphane
CID 166146302
(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
3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate
CID 170434649
1-tert-butyl-1-[[4-[3-ethenyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]methyl]hydrazine
CID 170432337
(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one
CID 170434622

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[nH]nc2c1/C=C/c1nn(C3CCCCO3)c3ccc(cc13)-c1cnn(C)c1OCCCO2.
What is the InChIKey of (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?
The InChIKey is ZFBNHWISSPROKX-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16-18-8-9-21-19-14-17(7-10-22(19)31(29-21)23-6-3-4-11-32-23)20-15-26-30(2)25(20)34-13-5-12-33-24(18)28-27-16/h7-10,14-15,23H,3-6,11-13H2,1-2H3,(H,27,28)/b9-8+.
What are the key properties of (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?
(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 has a molecular weight of 460.54 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170449784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).