5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C33H31N7O2 — CID 164782922

IUPAC5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1
InChIInChI=1S/C33H31N7O2/c1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41/h3-15,19,34H,16-18,20-21H2,1-2H3
InChIKeyARWBYKGIEBUTKK-UHFFFAOYSA-N
MW557.66 g/mol
LogP4.35
Rot. Bonds7

About 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164782922) has the molecular formula C33H31N7O2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164782922
Molecular FormulaC33H31N7O2
Molecular Weight557.66 g/mol
Exact Mass557.25
IUPAC Name5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1
InChIInChI=1S/C33H31N7O2/c1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41/h3-15,19,34H,16-18,20-21H2,1-2H3
InChIKeyARWBYKGIEBUTKK-UHFFFAOYSA-N
XLogP4.35
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[1-[(4-Methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 136126577
1-[3-[1-[(4-Methoxyphenyl)methyl]-7-oxo-6,8-dihydropyrazolo[4,5-b][1,4]diazepin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 136203004
5-[(5-aminopyrazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297216
5-[(3-aminopyrazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297363
US10246426, Example 63
CID 118962196
N-[(4-Methoxyphenyl)methyl]-1-{2-phenylpyrazolo[1,5-A]pyrazin-4-YL}piperidine-4-carboxamide
CID 50797067
4-methoxy-N-(3-methyl-1-(4-oxo-1-(p-tolyl)-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-1H-pyrazol-5-yl)benzamide
CID 135885846
3-[3,7-Dimethyl-1-(4-methylphenyl)-6-oxo-1H,6H,7H-pyrazolo[3,4-B]pyrazin-5-YL]-N-[(4-methoxyphenyl)methyl]propanamide
CID 20961043
N-methyl-4-[8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]benzamide
CID 155445822
5-Benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164783073
5-Benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;2,2,2-trifluoroacetic acid
CID 172711820
N-[(4-methoxyphenyl)methyl]-2-(3-methyl-6-oxo-1,4-diphenylpyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 22575765

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164782922) is 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is COc1ccc(Cn2nnc(C)c2-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CNCC4)cc2)cc1.
What is the InChIKey of 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is ARWBYKGIEBUTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2/c1-22-31(38(37-36-22)21-24-8-14-28(42-2)15-9-24)25-10-12-27(13-11-25)39-32-26(18-23-6-4-3-5-7-23)19-35-40(32)30-20-34-17-16-29(30)33(39)41/h3-15,19,34H,16-18,20-21H2,1-2H3.
What are the key properties of 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 557.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-[4-[3-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164782922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).