4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C31H31N5O4S — CID 164782907

IUPAC4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccsc5)c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1
InChIInChI=1S/C31H31N5O4S/c1-32-29(37)22-5-7-24(8-6-22)35-30-23(14-21-11-13-41-19-21)16-33-36(30)26-18-34(12-10-25(26)31(35)38)17-20-4-9-27(39-2)28(15-20)40-3/h4-9,11,13,15-16,19H,10,12,14,17-18H2,1-3H3,(H,32,37)
InChIKeyTVTCJFYKHZGAHH-UHFFFAOYSA-N
MW569.69 g/mol
LogP4.07
Rot. Bonds8

About 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 164782907) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID164782907
Molecular FormulaC31H31N5O4S
Molecular Weight569.69 g/mol
Exact Mass569.21
IUPAC Name4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccsc5)c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1
InChIInChI=1S/C31H31N5O4S/c1-32-29(37)22-5-7-24(8-6-22)35-30-23(14-21-11-13-41-19-21)16-33-36(30)26-18-34(12-10-25(26)31(35)38)17-20-4-9-27(39-2)28(15-20)40-3/h4-9,11,13,15-16,19H,10,12,14,17-18H2,1-3H3,(H,32,37)
InChIKeyTVTCJFYKHZGAHH-UHFFFAOYSA-N
XLogP4.07
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The IUPAC name of 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 164782907) is 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The canonical SMILES for 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccsc5)c24)CN(Cc2ccc(OC)c(OC)c2)CC3)cc1.
What is the InChIKey of 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
The InChIKey is TVTCJFYKHZGAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-32-29(37)22-5-7-24(8-6-22)35-30-23(14-21-11-13-41-19-21)16-33-36(30)26-18-34(12-10-25(26)31(35)38)17-20-4-9-27(39-2)28(15-20)40-3/h4-9,11,13,15-16,19H,10,12,14,17-18H2,1-3H3,(H,32,37).
What are the key properties of 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide?
4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide has a molecular weight of 569.69 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(3,4-dimethoxyphenyl)methyl]-8-oxo-5-(thiophen-3-ylmethyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide is sourced from PubChem (CID 164782907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).