ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate

C22H24Cl2N4O3 — CID 67505048

IUPACethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)C1
InChIInChI=1S/C22H24Cl2N4O3/c1-3-31-22(30)27-7-6-14(10-27)28-11-18-20(21(28)29)19(16(9-25)12(2)26-18)15-5-4-13(23)8-17(15)24/h4-5,8,14H,3,6-7,9-11,25H2,1-2H3
InChIKeySOMFLKOKRQTCLH-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.01
Rot. Bonds4

About ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate

ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate (PubChem CID 67505048) has the molecular formula C22H24Cl2N4O3 and a molecular weight of 463.37 g/mol. Its IUPAC name is ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
PubChem CID67505048
Molecular FormulaC22H24Cl2N4O3
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Nameethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)C1
InChIInChI=1S/C22H24Cl2N4O3/c1-3-31-22(30)27-7-6-14(10-27)28-11-18-20(21(28)29)19(16(9-25)12(2)26-18)15-5-4-13(23)8-17(15)24/h4-5,8,14H,3,6-7,9-11,25H2,1-2H3
InChIKeySOMFLKOKRQTCLH-UHFFFAOYSA-N
XLogP4.01
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
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
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
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
4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 143338166
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
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
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
2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
CID 67504568
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
[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium
CID 78226013

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(N2Cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)c3C2=O)C1.
What is the InChIKey of ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is SOMFLKOKRQTCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3/c1-3-31-22(30)27-7-6-14(10-27)28-11-18-20(21(28)29)19(16(9-25)12(2)26-18)15-5-4-13(23)8-17(15)24/h4-5,8,14H,3,6-7,9-11,25H2,1-2H3.
What are the key properties of ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate?
ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 463.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67505048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).