tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate

C23H27Cl2N3O3 — CID 73333319

IUPACtert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H](C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H27Cl2N3O3/c1-12(22(30)31-23(3,4)5)10-28-11-18-20(21(28)29)19(16(9-26)13(2)27-18)15-7-6-14(24)8-17(15)25/h6-8,12H,9-11,26H2,1-5H3/t12-/m1/s1
InChIKeyLQCAHASAPOBONU-GFCCVEGCSA-N
MW464.39 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate

tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate (PubChem CID 73333319) has the molecular formula C23H27Cl2N3O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate
PubChem CID73333319
Molecular FormulaC23H27Cl2N3O3
Molecular Weight464.39 g/mol
Exact Mass463.14
IUPAC Nametert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H](C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H27Cl2N3O3/c1-12(22(30)31-23(3,4)5)10-28-11-18-20(21(28)29)19(16(9-26)13(2)27-18)15-7-6-14(24)8-17(15)25/h6-8,12H,9-11,26H2,1-5H3/t12-/m1/s1
InChIKeyLQCAHASAPOBONU-GFCCVEGCSA-N
XLogP4.76
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 67505048
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide
CID 15950835
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 163876330
tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
CID 160691172
2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
CID 67504568
[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium
CID 78226013
4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 143338166
tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 136500256
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-oxo-2-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 25017549
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 57398006
1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide
CID 57401419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate?
The IUPAC name of tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate (CID 73333319) is tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate?
The canonical SMILES for tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(C[C@@H](C)C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate?
The InChIKey is LQCAHASAPOBONU-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3/c1-12(22(30)31-23(3,4)5)10-28-11-18-20(21(28)29)19(16(9-26)13(2)27-18)15-7-6-14(24)8-17(15)25/h6-8,12H,9-11,26H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate?
tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate has a molecular weight of 464.39 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 73333319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).