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

C18H17Cl2N3O3 — CID 15950538

IUPACmethyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate
SMILESCOC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-23(8-15(24)26-2)18(25)17(13)22-9/h3-5H,6-8,21H2,1-2H3
InChIKeyZPJLWUGRTVIDEI-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.95
Rot. Bonds4

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

methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate (PubChem CID 15950538) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate
PubChem CID15950538
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Namemethyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate
SMILESCOC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-23(8-15(24)26-2)18(25)17(13)22-9/h3-5H,6-8,21H2,1-2H3
InChIKeyZPJLWUGRTVIDEI-UHFFFAOYSA-N
XLogP2.95
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate (CID 15950538) is methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate is COC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate?
The InChIKey is ZPJLWUGRTVIDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-9-12(6-21)16(11-4-3-10(19)5-14(11)20)13-7-23(8-15(24)26-2)18(25)17(13)22-9/h3-5H,6-8,21H2,1-2H3.
What are the key properties of methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate?
methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate has a molecular weight of 394.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetate is sourced from PubChem (CID 15950538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).