6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one

C30H38N8O2 — CID 177126536

IUPAC6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one
SMILESO=C1CCCCCCOc2ccc(cc2)-c2ccc3cnc(nn23)Nc2cnn(c2)C2CCN(CCCN1)CC2
InChIInChI=1S/C30H38N8O2/c39-29-6-3-1-2-4-19-40-27-10-7-23(8-11-27)28-12-9-26-21-32-30(35-38(26)28)34-24-20-33-37(22-24)25-13-17-36(18-14-25)16-5-15-31-29/h7-12,20-22,25H,1-6,13-19H2,(H,31,39)(H,34,35)
InChIKeyWALJULACQFAFJV-UHFFFAOYSA-N
MW542.69 g/mol
LogP4.82
Rot. Bonds

About 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one

6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one (PubChem CID 177126536) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one.

Molecular Properties

Compound Name6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one
PubChem CID177126536
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one
SMILESO=C1CCCCCCOc2ccc(cc2)-c2ccc3cnc(nn23)Nc2cnn(c2)C2CCN(CCCN1)CC2
InChIInChI=1S/C30H38N8O2/c39-29-6-3-1-2-4-19-40-27-10-7-23(8-11-27)28-12-9-26-21-32-30(35-38(26)28)34-24-20-33-37(22-24)25-13-17-36(18-14-25)16-5-15-31-29/h7-12,20-22,25H,1-6,13-19H2,(H,31,39)(H,34,35)
InChIKeyWALJULACQFAFJV-UHFFFAOYSA-N
XLogP4.82
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one with MolForge

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Related Compounds

6,9,16-trioxa-12,21,23,28,29-pentazapentacyclo[20.5.2.22,5.217,20.025,28]tritriaconta-1(27),2(33),3,5(32),17(31),18,20(30),22(29),23,25-decaen-11-one
CID 177126587
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
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
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
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-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
1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070750
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
2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione
CID 168911796
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
18-methyl-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-23-one
CID 56963195
17-chloro-19-oxa-1,8,12,14,23,27,34-heptazapentacyclo[25.2.2.215,18.13,7.19,13]pentatriaconta-3(35),4,6,9(34),10,12,15,17,32-nonaen-24-one
CID 59375806

Frequently Asked Questions

What is the IUPAC name of 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one?
The IUPAC name of 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one (CID 177126536) is 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one.
What is the SMILES notation for 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one?
The canonical SMILES for 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one is O=C1CCCCCCOc2ccc(cc2)-c2ccc3cnc(nn23)Nc2cnn(c2)C2CCN(CCCN1)CC2.
What is the InChIKey of 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one?
The InChIKey is WALJULACQFAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2/c39-29-6-3-1-2-4-19-40-27-10-7-23(8-11-27)28-12-9-26-21-32-30(35-38(26)28)34-24-20-33-37(22-24)25-13-17-36(18-14-25)16-5-15-31-29/h7-12,20-22,25H,1-6,13-19H2,(H,31,39)(H,34,35).
What are the key properties of 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one?
6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one has a molecular weight of 542.69 g/mol, XLogP of 4.82, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-14,18,22,23,26,28,33,34-octazahexacyclo[25.5.2.22,5.218,21.122,25.030,33]nonatriaconta-1(32),2(39),3,5(38),23,25(35),27(34),28,30-nonaen-13-one is sourced from PubChem (CID 177126536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).