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

C21H24Cl2N4O2 — CID 15950756

IUPAC2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide
SMILESCCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C21H24Cl2N4O2/c1-4-7-26(3)18(28)11-27-10-17-20(21(27)29)19(15(9-24)12(2)25-17)14-6-5-13(22)8-16(14)23/h5-6,8H,4,7,9-11,24H2,1-3H3
InChIKeyDGSUAHCROANBGI-UHFFFAOYSA-N
MW435.36 g/mol
LogP3.65
Rot. Bonds6

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

2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide (PubChem CID 15950756) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide
PubChem CID15950756
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide
SMILESCCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C21H24Cl2N4O2/c1-4-7-26(3)18(28)11-27-10-17-20(21(27)29)19(15(9-24)12(2)25-17)14-6-5-13(22)8-16(14)23/h5-6,8H,4,7,9-11,24H2,1-3H3
InChIKeyDGSUAHCROANBGI-UHFFFAOYSA-N
XLogP3.65
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide?
The IUPAC name of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide (CID 15950756) is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide?
The canonical SMILES for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide is CCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O.
What is the InChIKey of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide?
The InChIKey is DGSUAHCROANBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c1-4-7-26(3)18(28)11-27-10-17-20(21(27)29)19(15(9-24)12(2)25-17)14-6-5-13(22)8-16(14)23/h5-6,8H,4,7,9-11,24H2,1-3H3.
What are the key properties of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide?
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide has a molecular weight of 435.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide is sourced from PubChem (CID 15950756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).