5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane

C29H34N6O3 — CID 144714854

IUPAC5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane
SMILESC/C=C\C.CC.COc1ccc(Cn2c3ncnc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1
InChIInChI=1S/C23H20N6O3.C4H8.C2H6/c1-31-17-7-3-15(4-8-17)11-28-14-26-19-20-22(25-13-24-21(19)28)29(23(30)27-20)12-16-5-9-18(32-2)10-6-16;1-3-4-2;1-2/h3-10,13-14H,11-12H2,1-2H3;3-4H,1-2H3;1-2H3/b;4-3-;
InChIKeyKSNVBKCEBNIGIR-LWFKIUJUSA-N
MW514.63 g/mol
LogP5.21
Rot. Bonds6

About 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane

5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane (PubChem CID 144714854) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane.

Molecular Properties

Compound Name5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane
PubChem CID144714854
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane
SMILESC/C=C\C.CC.COc1ccc(Cn2c3ncnc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1
InChIInChI=1S/C23H20N6O3.C4H8.C2H6/c1-31-17-7-3-15(4-8-17)11-28-14-26-19-20-22(25-13-24-21(19)28)29(23(30)27-20)12-16-5-9-18(32-2)10-6-16;1-3-4-2;1-2/h3-10,13-14H,11-12H2,1-2H3;3-4H,1-2H3;1-2H3/b;4-3-;
InChIKeyKSNVBKCEBNIGIR-LWFKIUJUSA-N
XLogP5.21
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane with MolForge

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Related Compounds

11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881
5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523930
11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523883
5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523926
5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 46188047
5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 91558792
8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 173481621
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876
11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 58503332
11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 58503338
7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 91471829
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane?
The IUPAC name of 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane (CID 144714854) is 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane.
What is the SMILES notation for 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane?
The canonical SMILES for 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane is C/C=C\C.CC.COc1ccc(Cn2c3ncnc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1.
What is the InChIKey of 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane?
The InChIKey is KSNVBKCEBNIGIR-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H20N6O3.C4H8.C2H6/c1-31-17-7-3-15(4-8-17)11-28-14-26-19-20-22(25-13-24-21(19)28)29(23(30)27-20)12-16-5-9-18(32-2)10-6-16;1-3-4-2;1-2/h3-10,13-14H,11-12H2,1-2H3;3-4H,1-2H3;1-2H3/b;4-3-;.
What are the key properties of 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane?
5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane has a molecular weight of 514.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane is sourced from PubChem (CID 144714854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).