6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one

C25H26N6O2 — CID 159373075

IUPAC6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one
SMILESO=C1CCCc2ccc(cc2)Cc2ncc3nnn(c3n2)-c2ccc(cc2)OCCCCN1
InChIInChI=1S/C25H26N6O2/c32-24-5-3-4-18-6-8-19(9-7-18)16-23-27-17-22-25(28-23)31(30-29-22)20-10-12-21(13-11-20)33-15-2-1-14-26-24/h6-13,17H,1-5,14-16H2,(H,26,32)
InChIKeyLJZCLUJKXPLOKH-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.41
Rot. Bonds

About 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one

6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one (PubChem CID 159373075) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one.

Molecular Properties

Compound Name6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one
PubChem CID159373075
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one
SMILESO=C1CCCc2ccc(cc2)Cc2ncc3nnn(c3n2)-c2ccc(cc2)OCCCCN1
InChIInChI=1S/C25H26N6O2/c32-24-5-3-4-18-6-8-19(9-7-18)16-23-27-17-22-25(28-23)31(30-29-22)20-10-12-21(13-11-20)33-15-2-1-14-26-24/h6-13,17H,1-5,14-16H2,(H,26,32)
InChIKeyLJZCLUJKXPLOKH-UHFFFAOYSA-N
XLogP3.41
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one with MolForge

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Related Compounds

6-oxa-1,10,18,20,23,24,26-heptazapentacyclo[17.5.2.22,5.214,17.022,25]triaconta-2(30),3,5(29),14(28),15,17(27),19,21,23,25-decaen-9-one
CID 136630374
6-oxa-1,11,15,18,24,27,29,32,33,35-decazahexacyclo[26.5.2.22,5.215,18.121,26.031,34]tetraconta-2(40),3,5(39),24,26(36),28,30,32,34-nonaen-10-one
CID 137203784
12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one
CID 136630382
7-diazenyl-23-oxa-5,9,12,13,17,30-hexazatetracyclo[22.2.2.14,8.110,13]triaconta-1(27),4,6,8(30),10(29),11,24(28),25-octaen-18-one
CID 129142693
21-oxa-2,3,7,9,17,29-hexazapentacyclo[20.2.2.210,13.14,8.03,5]nonacosa-1(24),4(29),5,7,10(28),11,13(27),22,25-nonaen-18-one
CID 129142817
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
CID 59375885
15-ethyl-25-oxa-2,4,6,8,15,20-hexazatetracyclo[24.2.2.13,7.19,13]dotriaconta-1(28),3(32),4,6,9,11,13(31),26,29-nonaen-19-one
CID 59375917
3-(2,3-dihydro-1H-inden-5-yl)-5-methyltriazolo[4,5-d]pyrimidine
CID 143261620
3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine
CID 90389706
5-chloro-3-phenyltriazolo[4,5-d]pyrimidine
CID 14006342
ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 149245135
5-chloro-3-(4-methylsulfinylphenyl)triazolo[4,5-d]pyrimidine
CID 90397966

Frequently Asked Questions

What is the IUPAC name of 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one?
The IUPAC name of 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one (CID 159373075) is 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one.
What is the SMILES notation for 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one?
The canonical SMILES for 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one is O=C1CCCc2ccc(cc2)Cc2ncc3nnn(c3n2)-c2ccc(cc2)OCCCCN1.
What is the InChIKey of 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one?
The InChIKey is LJZCLUJKXPLOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c32-24-5-3-4-18-6-8-19(9-7-18)16-23-27-17-22-25(28-23)31(30-29-22)20-10-12-21(13-11-20)33-15-2-1-14-26-24/h6-13,17H,1-5,14-16H2,(H,26,32).
What are the key properties of 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one?
6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one has a molecular weight of 442.52 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one is sourced from PubChem (CID 159373075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).