bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C165H183N27O8 — CID 158314478

IUPACbis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCC=C12.COc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
InChIInChI=1S/C25H28N4O2.2C25H28N4O.3C24H26N4O.C18H21N3O/c1-18-14-21(31-2)9-8-20(18)16-29-24(30)22-17-27(15-19-6-4-3-5-7-19)12-10-23(22)28-13-11-26-25(28)29;2*1-18-8-9-21(19(2)14-18)16-29-24(30)22-17-27(15-20-6-4-3-5-7-20)12-10-23(22)28-13-11-26-25(28)29;3*1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28;1-19-17-8-5-10-21(17)16-9-11-20(13-15(16)18(19)22)12-14-6-3-2-4-7-14/h3-9,14H,10-13,15-17H2,1-2H3;2*3-9,14H,10-13,15-17H2,1-2H3;3*2-10H,11-17H2,1H3;2-4,6-8H,5,9-13H2,1H3
InChIKeyGOCATIWMECPGDF-UHFFFAOYSA-N
MW2672.46 g/mol
LogP21.80
Rot. Bonds27

About bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 158314478) has the molecular formula C165H183N27O8 and a molecular weight of 2672.46 g/mol. Its IUPAC name is bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Namebis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID158314478
Molecular FormulaC165H183N27O8
Molecular Weight2672.46 g/mol
Exact Mass2670.47
IUPAC Namebis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESCN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCC=C12.COc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
InChIInChI=1S/C25H28N4O2.2C25H28N4O.3C24H26N4O.C18H21N3O/c1-18-14-21(31-2)9-8-20(18)16-29-24(30)22-17-27(15-19-6-4-3-5-7-19)12-10-23(22)28-13-11-26-25(28)29;2*1-18-8-9-21(19(2)14-18)16-29-24(30)22-17-27(15-20-6-4-3-5-7-20)12-10-23(22)28-13-11-26-25(28)29;3*1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28;1-19-17-8-5-10-21(17)16-9-11-20(13-15(16)18(19)22)12-14-6-3-2-4-7-14/h3-9,14H,10-13,15-17H2,1-2H3;2*3-9,14H,10-13,15-17H2,1-2H3;3*2-10H,11-17H2,1H3;2-4,6-8H,5,9-13H2,1H3
InChIKeyGOCATIWMECPGDF-UHFFFAOYSA-N
XLogP21.80
TPSA270.92 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002672.46
LogP ≤ 521.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one with MolForge

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Related Compounds

11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;hydrochloride
CID 139034740
11-[(4-aminophenyl)methyl]-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060289
11-benzyl-7-[(4-methoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;2,2,2-trifluoroacetic acid
CID 139035201
11-benzyl-7-[2-(4-methylphenyl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035790
11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene
CID 155150532
11-benzyl-7-[(3,4,5-trimethoxyphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060363
11-benzyl-7-[(4-chloro-3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 134528553
11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060302
11-benzyl-7-[2-(4-benzylpiperazin-1-yl)ethyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139034717
7-benzyl-11-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 129041412
7,11-bis[(4-aminophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 169060358
11-benzyl-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
CID 139035197

Frequently Asked Questions

What is the IUPAC name of bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 158314478) is bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCC=C12.COc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)c(C)c1.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12.Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12.
What is the InChIKey of bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is GOCATIWMECPGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.2C25H28N4O.3C24H26N4O.C18H21N3O/c1-18-14-21(31-2)9-8-20(18)16-29-24(30)22-17-27(15-19-6-4-3-5-7-19)12-10-23(22)28-13-11-26-25(28)29;2*1-18-8-9-21(19(2)14-18)16-29-24(30)22-17-27(15-20-6-4-3-5-7-20)12-10-23(22)28-13-11-26-25(28)29;3*1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28;1-19-17-8-5-10-21(17)16-9-11-20(13-15(16)18(19)22)12-14-6-3-2-4-7-14/h3-9,14H,10-13,15-17H2,1-2H3;2*3-9,14H,10-13,15-17H2,1-2H3;3*2-10H,11-17H2,1H3;2-4,6-8H,5,9-13H2,1H3.
What are the key properties of bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 2672.46 g/mol, XLogP of 21.80, 27 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-benzyl-7-[(2,4-dimethylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-[(4-methoxy-2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one;tris(11-benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one);11-benzyl-7-methyl-2,7,11-triazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 158314478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).