19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione

C42H34N2O4 — CID 70681650

IUPAC19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione
SMILESO=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2cccc(c2)COc2cccc1c2
InChIInChI=1S/C42H34N2O4/c45-41-37-9-3-11-39(23-37)47-27-31-5-1-6-32(21-31)28-48-40-12-4-10-38(24-40)42(46)44-26-30-15-19-34(20-16-30)36-8-2-7-35(22-36)33-17-13-29(14-18-33)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46)
InChIKeyQLGMZOHTIQEZGZ-UHFFFAOYSA-N
MW630.74 g/mol
LogP8.35
Rot. Bonds

About 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione

19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione (PubChem CID 70681650) has the molecular formula C42H34N2O4 and a molecular weight of 630.74 g/mol. Its IUPAC name is 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione.

Molecular Properties

Compound Name19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione
PubChem CID70681650
Molecular FormulaC42H34N2O4
Molecular Weight630.74 g/mol
Exact Mass630.25
IUPAC Name19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione
SMILESO=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2cccc(c2)COc2cccc1c2
InChIInChI=1S/C42H34N2O4/c45-41-37-9-3-11-39(23-37)47-27-31-5-1-6-32(21-31)28-48-40-12-4-10-38(24-40)42(46)44-26-30-15-19-34(20-16-30)36-8-2-7-35(22-36)33-17-13-29(14-18-33)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46)
InChIKeyQLGMZOHTIQEZGZ-UHFFFAOYSA-N
XLogP8.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione with MolForge

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Related Compounds

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CID 25243830
(2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50925432
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50994601
N-[2-(7-{4-[4''-Methoxycarbonylbiphenyl-4-yloxy]-butoxy}naphthalen-1-yl)ethyl]acetamide
CID 10301190
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3-(2-ethoxyethoxy)-N-[1-(2-naphthyl)ethyl]benzamide
CID 2981484
2''-Methoxymethoxy-[1,1'';4'',1'''']terphenyl-4-carboxylic acid benzylamide
CID 10477397
3-ethoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11341753
3-methoxy-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 11443944
methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(3-ethoxyphenyl)benzoyl]amino]-5-phenylpent-4-enoate
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Frequently Asked Questions

What is the IUPAC name of 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione?
The IUPAC name of 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione (CID 70681650) is 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione.
What is the SMILES notation for 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione?
The canonical SMILES for 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione is O=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2cccc(c2)COc2cccc1c2.
What is the InChIKey of 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione?
The InChIKey is QLGMZOHTIQEZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2O4/c45-41-37-9-3-11-39(23-37)47-27-31-5-1-6-32(21-31)28-48-40-12-4-10-38(24-40)42(46)44-26-30-15-19-34(20-16-30)36-8-2-7-35(22-36)33-17-13-29(14-18-33)25-43-41/h1-24H,25-28H2,(H,43,45)(H,44,46).
What are the key properties of 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione?
19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione has a molecular weight of 630.74 g/mol, XLogP of 8.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,27-dioxa-12,34-diazaheptacyclo[34.2.2.27,10.12,6.114,18.121,25.128,32]hexatetraconta-1(38),2(46),3,5,7(45),8,10(44),14(43),15,17,21,23,25(42),28,30,32(41),36,39-octadecaene-13,33-dione is sourced from PubChem (CID 70681650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).