[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid

C20H20Cl2N4O4 — CID 67504650

IUPAC[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1N(C)C(=O)O)CN(CC(=O)N(C)C)C2=O
InChIInChI=1S/C20H20Cl2N4O4/c1-10-18(25(4)20(29)30)16(12-6-5-11(21)7-14(12)22)13-8-26(9-15(27)24(2)3)19(28)17(13)23-10/h5-7H,8-9H2,1-4H3,(H,29,30)
InChIKeyKHOMIKUZWNRIMU-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.52
Rot. Bonds4

About [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid

[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid (PubChem CID 67504650) has the molecular formula C20H20Cl2N4O4 and a molecular weight of 451.31 g/mol. Its IUPAC name is [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid
PubChem CID67504650
Molecular FormulaC20H20Cl2N4O4
Molecular Weight451.31 g/mol
Exact Mass450.09
IUPAC Name[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1N(C)C(=O)O)CN(CC(=O)N(C)C)C2=O
InChIInChI=1S/C20H20Cl2N4O4/c1-10-18(25(4)20(29)30)16(12-6-5-11(21)7-14(12)22)13-8-26(9-15(27)24(2)3)19(28)17(13)23-10/h5-7H,8-9H2,1-4H3,(H,29,30)
InChIKeyKHOMIKUZWNRIMU-UHFFFAOYSA-N
XLogP3.52
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid?
The IUPAC name of [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid (CID 67504650) is [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid?
The canonical SMILES for [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1N(C)C(=O)O)CN(CC(=O)N(C)C)C2=O.
What is the InChIKey of [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid?
The InChIKey is KHOMIKUZWNRIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O4/c1-10-18(25(4)20(29)30)16(12-6-5-11(21)7-14(12)22)13-8-26(9-15(27)24(2)3)19(28)17(13)23-10/h5-7H,8-9H2,1-4H3,(H,29,30).
What are the key properties of [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid?
[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid has a molecular weight of 451.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 67504650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).