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

C29H38N10O2 — CID 137203784

IUPAC6-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
SMILESO=C1CCCOc2ccc(cc2)-n2nnc3cnc(nc32)NC2=CC(CCN=C2)CCN2CCN(CCCN1)CC2
InChIInChI=1S/C29H38N10O2/c40-27-3-1-18-41-25-6-4-24(5-7-25)39-28-26(35-36-39)21-32-29(34-28)33-23-19-22(8-11-30-20-23)9-13-38-16-14-37(15-17-38)12-2-10-31-27/h4-7,19-22H,1-3,8-18H2,(H,31,40)(H,32,33,34)
InChIKeyYMQRTOHYKNNOFT-UHFFFAOYSA-N
MW558.69 g/mol
LogP2.28
Rot. Bonds

About 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

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 (PubChem CID 137203784) has the molecular formula C29H38N10O2 and a molecular weight of 558.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID137203784
Molecular FormulaC29H38N10O2
Molecular Weight558.69 g/mol
Exact Mass558.32
IUPAC Name6-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
SMILESO=C1CCCOc2ccc(cc2)-n2nnc3cnc(nc32)NC2=CC(CCN=C2)CCN2CCN(CCCN1)CC2
InChIInChI=1S/C29H38N10O2/c40-27-3-1-18-41-25-6-4-24(5-7-25)39-28-26(35-36-39)21-32-29(34-28)33-23-19-22(8-11-30-20-23)9-13-38-16-14-37(15-17-38)12-2-10-31-27/h4-7,19-22H,1-3,8-18H2,(H,31,40)(H,32,33,34)
InChIKeyYMQRTOHYKNNOFT-UHFFFAOYSA-N
XLogP2.28
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 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-1,11,22,25,26,28-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
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
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
(3R)-1-[4-(5-chlorotriazolo[4,5-d]pyrimidin-3-yl)phenyl]pyrrolidin-3-ol
CID 90397849
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
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
3-(4-bromophenyl)-5-chlorotriazolo[4,5-d]pyrimidine
CID 90389706
5-chloro-3-phenyltriazolo[4,5-d]pyrimidine
CID 14006342
(24Z,28E,32E)-6,11,18-trioxa-1,13,23,30,31,33-hexazahexacyclo[22.7.2.22,5.219,22.010,12.029,32]heptatriaconta-2(37),3,5(36),19(35),20,22(34),24,28,30,32-decaene
CID 144743062
3-azulen-2-yl-N-cyclopentyltriazolo[4,5-d]pyrimidin-5-amine
CID 144695368
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCOc2ccc(cc2)-n2nnc3cnc(nc32)NC2=CC(CCN=C2)CCN2CCN(CCCN1)CC2.
What is the InChIKey of 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?
The InChIKey is YMQRTOHYKNNOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N10O2/c40-27-3-1-18-41-25-6-4-24(5-7-25)39-28-26(35-36-39)21-32-29(34-28)33-23-19-22(8-11-30-20-23)9-13-38-16-14-37(15-17-38)12-2-10-31-27/h4-7,19-22H,1-3,8-18H2,(H,31,40)(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 558.69 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137203784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).