4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide

C48H50N6O6S — CID 163737237

IUPAC4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide
SMILESCOc1ccc(-c2c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)[nH]c3ncc4c(c23)CN(c2ccc(C(=O)CCC(=O)NCCc3ccccc3)cc2)C(=O)N4C)cc1
InChIInChI=1S/C48H50N6O6S/c1-52-41-29-50-47-45(40(41)31-54(48(52)57)37-17-13-34(14-18-37)42(55)21-22-43(56)49-26-23-32-7-5-4-6-8-32)44(35-15-19-38(60-2)20-16-35)46(51-47)36-11-9-33(10-12-36)30-53-27-24-39(25-28-53)61(3,58)59/h4-20,29,39H,21-28,30-31H2,1-3H3,(H,49,56)(H,50,51)
InChIKeyLEQXGTOKOOZMCT-UHFFFAOYSA-N
MW839.03 g/mol
LogP7.81
Rot. Bonds14

About 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide

4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide (PubChem CID 163737237) has the molecular formula C48H50N6O6S and a molecular weight of 839.03 g/mol. Its IUPAC name is 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide
PubChem CID163737237
Molecular FormulaC48H50N6O6S
Molecular Weight839.03 g/mol
Exact Mass838.35
IUPAC Name4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide
SMILESCOc1ccc(-c2c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)[nH]c3ncc4c(c23)CN(c2ccc(C(=O)CCC(=O)NCCc3ccccc3)cc2)C(=O)N4C)cc1
InChIInChI=1S/C48H50N6O6S/c1-52-41-29-50-47-45(40(41)31-54(48(52)57)37-17-13-34(14-18-37)42(55)21-22-43(56)49-26-23-32-7-5-4-6-8-32)44(35-15-19-38(60-2)20-16-35)46(51-47)36-11-9-33(10-12-36)30-53-27-24-39(25-28-53)61(3,58)59/h4-20,29,39H,21-28,30-31H2,1-3H3,(H,49,56)(H,50,51)
InChIKeyLEQXGTOKOOZMCT-UHFFFAOYSA-N
XLogP7.81
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.03
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide with MolForge

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Related Compounds

8-(4-methoxyphenyl)-6,9-dimethyl-2-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3H-pyrrolo[3,2-f][1,7]naphthyridin-7-one
CID 162426668
2-amino-5-(2-methoxyphenyl)-6-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 164551753
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)propanamide
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2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922
N-(1-benzylpiperidin-4-yl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55913747
N-[2-(4-methoxyphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95313734
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 25492281
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 39983244
4-[(4-methylsulfonylpiperidin-1-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 91152837
6-(4-methoxyphenyl)-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 23090893
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide (CID 163737237) is 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide is COc1ccc(-c2c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)[nH]c3ncc4c(c23)CN(c2ccc(C(=O)CCC(=O)NCCc3ccccc3)cc2)C(=O)N4C)cc1.
What is the InChIKey of 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide?
The InChIKey is LEQXGTOKOOZMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N6O6S/c1-52-41-29-50-47-45(40(41)31-54(48(52)57)37-17-13-34(14-18-37)42(55)21-22-43(56)49-26-23-32-7-5-4-6-8-32)44(35-15-19-38(60-2)20-16-35)46(51-47)36-11-9-33(10-12-36)30-53-27-24-39(25-28-53)61(3,58)59/h4-20,29,39H,21-28,30-31H2,1-3H3,(H,49,56)(H,50,51).
What are the key properties of 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide?
4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide has a molecular weight of 839.03 g/mol, XLogP of 7.81, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-methoxyphenyl)-10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]phenyl]-4-oxo-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 163737237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).