ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate

C45H50Cl2N8O6 — CID 59701975

IUPACethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(c1nc2cn(-c3ccccc3)cc2c(=O)n1C(=O)Nc1ccccc1Cl)n1nnc(C(=O)OCC)c1C
InChIInChI=1S/C45H50Cl2N8O6/c1-4-6-7-8-9-10-11-12-13-19-26-61-38-25-24-31(46)27-36(38)49-42(56)40(55-30(3)39(51-52-55)44(58)60-5-2)41-48-37-29-53(32-20-15-14-16-21-32)28-33(37)43(57)54(41)45(59)50-35-23-18-17-22-34(35)47/h14-18,20-25,27-29,40H,4-13,19,26H2,1-3H3,(H,49,56)(H,50,59)
InChIKeySCTCRJLLAMBSSR-UHFFFAOYSA-N
MW869.85 g/mol
LogP10.18
Rot. Bonds20

About ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate

ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate (PubChem CID 59701975) has the molecular formula C45H50Cl2N8O6 and a molecular weight of 869.85 g/mol. Its IUPAC name is ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate
PubChem CID59701975
Molecular FormulaC45H50Cl2N8O6
Molecular Weight869.85 g/mol
Exact Mass868.32
IUPAC Nameethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(c1nc2cn(-c3ccccc3)cc2c(=O)n1C(=O)Nc1ccccc1Cl)n1nnc(C(=O)OCC)c1C
InChIInChI=1S/C45H50Cl2N8O6/c1-4-6-7-8-9-10-11-12-13-19-26-61-38-25-24-31(46)27-36(38)49-42(56)40(55-30(3)39(51-52-55)44(58)60-5-2)41-48-37-29-53(32-20-15-14-16-21-32)28-33(37)43(57)54(41)45(59)50-35-23-18-17-22-34(35)47/h14-18,20-25,27-29,40H,4-13,19,26H2,1-3H3,(H,49,56)(H,50,59)
InChIKeySCTCRJLLAMBSSR-UHFFFAOYSA-N
XLogP10.18
TPSA164.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.85
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate with MolForge

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Related Compounds

N-(5-chloro-2-dodecoxyphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(2-phenylpyrazol-3-yl)propanamide
CID 20821079
4-acetamido-N-[2-(2,4-dimethylphenoxy)ethyl]-3-[[2-(4-oxo-3-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide;N-[2-[1-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-2-(2-chloroanilino)-2-oxoethyl]-4-oxo-3-phenylquinazolin-8-yl]hexadecanamide;N-(2,5-dichloro-4-dodecylsulfonylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-1-phenylquinazolin-2-yl)acetamide;ethyl 1-[2-[5-[1-(2-tert-butyl-4-methylphenoxy)propoxymethylamino]-2-methylanilino]-1-(5,5-diethyl-4,6-dioxo-1-phenylpyrimidin-2-yl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate;ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-2-oxo-1-(4-oxo-3,6-diphenylpyrrolo[3,4-d]pyrimidin-2-yl)ethyl]-5-methyltriazole-4-carboxylate
CID 160583646
ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate
CID 139196984
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-(1,3-oxazol-4-yl)-3-oxopropanamide
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2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-N-(5-chloro-2-dodecoxyphenyl)-3-oxo-3-phenylpropanamide
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CID 42718667

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate (CID 59701975) is ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate is CCCCCCCCCCCCOc1ccc(Cl)cc1NC(=O)C(c1nc2cn(-c3ccccc3)cc2c(=O)n1C(=O)Nc1ccccc1Cl)n1nnc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate?
The InChIKey is SCTCRJLLAMBSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl2N8O6/c1-4-6-7-8-9-10-11-12-13-19-26-61-38-25-24-31(46)27-36(38)49-42(56)40(55-30(3)39(51-52-55)44(58)60-5-2)41-48-37-29-53(32-20-15-14-16-21-32)28-33(37)43(57)54(41)45(59)50-35-23-18-17-22-34(35)47/h14-18,20-25,27-29,40H,4-13,19,26H2,1-3H3,(H,49,56)(H,50,59).
What are the key properties of ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate?
ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate has a molecular weight of 869.85 g/mol, XLogP of 10.18, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5-chloro-2-dodecoxyanilino)-1-[3-[(2-chlorophenyl)carbamoyl]-4-oxo-6-phenylpyrrolo[3,4-d]pyrimidin-2-yl]-2-oxoethyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 59701975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).