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

C25H25N5O4 — CID 177126587

IUPAC6,9,16-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
SMILESO=C1COCCOc2ccc(cc2)-c2ccc3cnc(nn23)Nc2ccc(cc2)OCCCN1
InChIInChI=1S/C25H25N5O4/c31-24-17-32-14-15-34-21-7-2-18(3-8-21)23-11-6-20-16-27-25(29-30(20)23)28-19-4-9-22(10-5-19)33-13-1-12-26-24/h2-11,16H,1,12-15,17H2,(H,26,31)(H,28,29)
InChIKeyWIBWAMXAZZZULN-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.43
Rot. Bonds

About 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

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 (PubChem CID 177126587) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,9,16-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
PubChem CID177126587
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name6,9,16-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
SMILESO=C1COCCOc2ccc(cc2)-c2ccc3cnc(nn23)Nc2ccc(cc2)OCCCN1
InChIInChI=1S/C25H25N5O4/c31-24-17-32-14-15-34-21-7-2-18(3-8-21)23-11-6-20-16-27-25(29-30(20)23)28-19-4-9-22(10-5-19)33-13-1-12-26-24/h2-11,16H,1,12-15,17H2,(H,26,31)(H,28,29)
InChIKeyWIBWAMXAZZZULN-UHFFFAOYSA-N
XLogP3.43
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
6,9,12,15,24,27,30,33,36,39-decaoxa-21,42,43,46-tetrazapentacyclo[38.2.2.22,5.216,19.220,23]pentaconta-1(42),2(50),3,5(49),16,18,20(46),21,23(45),40,43,47-dodecaene
CID 101073467
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321
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
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 56963026
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[4-[[1-[3-[2-[2-(6-oxa-9,13,14,17,19,24,25-heptazapentacyclo[16.5.2.22,5.113,16.021,24]octacosa-1(23),2(28),3,5(27),14,16(26),18(25),19,21-nonaen-9-yl)ethoxy]ethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 177126580
2,5,8,11,18,21,24,27,32,35,38,41,48,51,54,57-hexadecaoxapentacyclo[56.2.2.213,16.228,31.243,46]octahexaconta-1(61),13,15,28,30,43(64),44,46(63),58(62),59,65,67-dodecaene-12,17,42,47-tetrone
CID 10677494
5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
CID 51351899
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
11,14,17,20,23,36,39,42,45,48-decaoxa-57-thia-29,30-diazaheptacyclo[48.2.2.22,5.26,9.224,27.232,35.128,31]trihexaconta-1(52),2(63),3,5(62),6(61),7,9(60),24(59),25,27(58),28,30,32,34,50,53,55-heptadecaene
CID 102466547

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1COCCOc2ccc(cc2)-c2ccc3cnc(nn23)Nc2ccc(cc2)OCCCN1.
What is the InChIKey of 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?
The InChIKey is WIBWAMXAZZZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c31-24-17-32-14-15-34-21-7-2-18(3-8-21)23-11-6-20-16-27-25(29-30(20)23)28-19-4-9-22(10-5-19)33-13-1-12-26-24/h2-11,16H,1,12-15,17H2,(H,26,31)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 459.51 g/mol, XLogP of 3.43, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177126587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).