(15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione

C29H36N6O3S — CID 164627608

IUPAC(15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione
SMILESO=C1CCc2cccc(c2)OCCCC/C=C/CCCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIInChI=1S/C29H36N6O3S/c36-26-14-6-4-2-1-3-5-9-20-38-24-13-10-11-22(21-24)16-19-27(37)30-25-18-17-23(32-33-25)12-7-8-15-28-34-35-29(31-26)39-28/h1-2,10-11,13,17-18,21H,3-9,12,14-16,19-20H2,(H,30,33,37)(H,31,35,36)/b2-1+
InChIKeyXEOFKVFJENYTHF-OWOJBTEDSA-N
MW548.71 g/mol
LogP5.69
Rot. Bonds

About (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione

(15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione (PubChem CID 164627608) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione.

Molecular Properties

Compound Name(15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione
PubChem CID164627608
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name(15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione
SMILESO=C1CCc2cccc(c2)OCCCC/C=C/CCCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIInChI=1S/C29H36N6O3S/c36-26-14-6-4-2-1-3-5-9-20-38-24-13-10-11-22(21-24)16-19-27(37)30-25-18-17-23(32-33-25)12-7-8-15-28-34-35-29(31-26)39-28/h1-2,10-11,13,17-18,21H,3-9,12,14-16,19-20H2,(H,30,33,37)(H,31,35,36)/b2-1+
InChIKeyXEOFKVFJENYTHF-OWOJBTEDSA-N
XLogP5.69
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione with MolForge

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Related Compounds

(E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione
CID 155294431
(16E)-11,22-dioxa-44-thia-2,30,32,33,40,41-hexazapentacyclo[37.2.2.123,27.131,34.05,10]pentatetraconta-1(41),5,7,9,16,23,25,27(45),31,33,39,42-dodecaene-3,29-dione
CID 164610633
(12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione
CID 164612460
(24E)-19-oxa-38-thia-7,8,10,31,33,34-hexazatetracyclo[30.2.2.16,9.114,18]octatriaconta-1(34),6,8,14(37),15,17,24,32,35-nonaene-11,30-dione
CID 164620158
2-(3-but-3-enoxyphenyl)-N-[6-[4-[5-[[2-(3-but-3-enoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 164623676
(14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione
CID 164624432
(15E)-19-oxa-35-thia-7,8,10,28,30,31-hexazatetracyclo[27.2.2.16,9.120,24]pentatriaconta-1(31),6,8,15,20,22,24(34),29,32-nonaene-11,27-dione
CID 164626138
N-[5-[4-[6-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 71577348
2-phenyl-N-[5-[4-[6-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71577425
N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 71577427
N-[6-[4-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 71577518
2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982582

Frequently Asked Questions

What is the IUPAC name of (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione?
The IUPAC name of (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione (CID 164627608) is (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione.
What is the SMILES notation for (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione?
The canonical SMILES for (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione is O=C1CCc2cccc(c2)OCCCC/C=C/CCCC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1.
What is the InChIKey of (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione?
The InChIKey is XEOFKVFJENYTHF-OWOJBTEDSA-N. The full InChI is InChI=1S/C29H36N6O3S/c36-26-14-6-4-2-1-3-5-9-20-38-24-13-10-11-22(21-24)16-19-27(37)30-25-18-17-23(32-33-25)12-7-8-15-28-34-35-29(31-26)39-28/h1-2,10-11,13,17-18,21H,3-9,12,14-16,19-20H2,(H,30,33,37)(H,31,35,36)/b2-1+.
What are the key properties of (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione?
(15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione has a molecular weight of 548.71 g/mol, XLogP of 5.69, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15E)-21-oxa-37-thia-7,8,10,30,32,33-hexazatetracyclo[29.2.2.16,9.122,26]heptatriaconta-1(33),6,8,15,22,24,26(36),31,34-nonaene-11,29-dione is sourced from PubChem (CID 164627608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).