4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide

C45H51N11O8 — CID 165368932

IUPAC4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C45H51N11O8/c1-4-31-40-52-51-25(2)55(40)33-22-46-45(50-39(33)54(31)23-26-9-6-5-7-10-26)48-30-14-13-27(21-35(30)63-3)41(59)47-28-17-19-53(20-18-28)37(58)24-64-34-12-8-11-29-38(34)44(62)56(43(29)61)32-15-16-36(57)49-42(32)60/h8,11-14,21-22,26,28,31-32H,4-7,9-10,15-20,23-24H2,1-3H3,(H,47,59)(H,46,48,50)(H,49,57,60)/t31-,32?/m1/s1
InChIKeyAORZPRLVKUMTOJ-XGDNGBMYSA-N
MW873.97 g/mol
LogP4.17
Rot. Bonds12

About 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide

4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide (PubChem CID 165368932) has the molecular formula C45H51N11O8 and a molecular weight of 873.97 g/mol. Its IUPAC name is 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide
PubChem CID165368932
Molecular FormulaC45H51N11O8
Molecular Weight873.97 g/mol
Exact Mass873.39
IUPAC Name4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C45H51N11O8/c1-4-31-40-52-51-25(2)55(40)33-22-46-45(50-39(33)54(31)23-26-9-6-5-7-10-26)48-30-14-13-27(21-35(30)63-3)41(59)47-28-17-19-53(20-18-28)37(58)24-64-34-12-8-11-29-38(34)44(62)56(43(29)61)32-15-16-36(57)49-42(32)60/h8,11-14,21-22,26,28,31-32H,4-7,9-10,15-20,23-24H2,1-3H3,(H,47,59)(H,46,48,50)(H,49,57,60)/t31-,32?/m1/s1
InChIKeyAORZPRLVKUMTOJ-XGDNGBMYSA-N
XLogP4.17
TPSA223.18 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.97
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide?
The IUPAC name of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide (CID 165368932) is 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide?
The canonical SMILES for 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide is CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1.
What is the InChIKey of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide?
The InChIKey is AORZPRLVKUMTOJ-XGDNGBMYSA-N. The full InChI is InChI=1S/C45H51N11O8/c1-4-31-40-52-51-25(2)55(40)33-22-46-45(50-39(33)54(31)23-26-9-6-5-7-10-26)48-30-14-13-27(21-35(30)63-3)41(59)47-28-17-19-53(20-18-28)37(58)24-64-34-12-8-11-29-38(34)44(62)56(43(29)61)32-15-16-36(57)49-42(32)60/h8,11-14,21-22,26,28,31-32H,4-7,9-10,15-20,23-24H2,1-3H3,(H,47,59)(H,46,48,50)(H,49,57,60)/t31-,32?/m1/s1.
What are the key properties of 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide?
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide has a molecular weight of 873.97 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 165368932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).