methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate

C28H26N4O3 — CID 102135566

IUPACmethyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1Cc2ccccc2-c2nnn(Cc3ccccc3)c2-c2ccccc21
InChIInChI=1S/C28H26N4O3/c1-35-26(34)17-9-16-25(33)31-19-21-12-5-6-13-22(21)27-28(23-14-7-8-15-24(23)31)32(30-29-27)18-20-10-3-2-4-11-20/h2-8,10-15H,9,16-19H2,1H3
InChIKeyVWZNFZFBGSSJCC-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.85
Rot. Bonds6

About methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate

methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate (PubChem CID 102135566) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate
PubChem CID102135566
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Namemethyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1Cc2ccccc2-c2nnn(Cc3ccccc3)c2-c2ccccc21
InChIInChI=1S/C28H26N4O3/c1-35-26(34)17-9-16-25(33)31-19-21-12-5-6-13-22(21)27-28(23-14-7-8-15-24(23)31)32(30-29-27)18-20-10-3-2-4-11-20/h2-8,10-15H,9,16-19H2,1H3
InChIKeyVWZNFZFBGSSJCC-UHFFFAOYSA-N
XLogP4.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate with MolForge

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Related Compounds

5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
CID 158901765
6-[[3-[5-(5-carboxypentyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-oxohexanoic acid
CID 166730805
5-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanal
CID 176696081
5-[5-[2-[2-[2-[2-[13-[2-[2-[2-[2-[13-(4-carboxybutanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-5-oxopentanoic acid
CID 132569186
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
CID 158636047
N-methyl-4-[13-(6-oxooctanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]butanamide
CID 158989569
6-[[6-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid
CID 174195064
2-[13-(4-oxo-7-propoxyheptanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
CID 157123608
methyl 5-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-5-oxopentanoate
CID 75500939
1-(5-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-3-(methylamino)propan-1-one
CID 166809472
2-methyl-N-[3-[3-[2-(6-methyl-4-oxoheptoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide;2-methyl-N-[3-[5-[2-(6-methyl-4-oxoheptoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide
CID 157162782
N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide
CID 129140705

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate (CID 102135566) is methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate is COC(=O)CCCC(=O)N1Cc2ccccc2-c2nnn(Cc3ccccc3)c2-c2ccccc21.
What is the InChIKey of methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate?
The InChIKey is VWZNFZFBGSSJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-35-26(34)17-9-16-25(33)31-19-21-12-5-6-13-22(21)27-28(23-14-7-8-15-24(23)31)32(30-29-27)18-20-10-3-2-4-11-20/h2-8,10-15H,9,16-19H2,1H3.
What are the key properties of methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate?
methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate has a molecular weight of 466.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-benzyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-5-oxopentanoate is sourced from PubChem (CID 102135566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).