tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate

C24H28Cl2N4O4 — CID 91471870

About tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate

tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate (PubChem CID 91471870) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
• PubChem CID: 91471870
• Molecular Formula: C24H28Cl2N4O4
• Molecular Weight: 507.42 g/mol
• Exact Mass: 506.15
• IUPAC Name: tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
• SMILES: Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1N(C)C(=O)OC(C)(C)C)CN(CC(=O)N(C)C)C2=O
• InChI: InChI=1S/C24H28Cl2N4O4/c1-13-21(29(7)23(33)34-24(2,3)4)19(15-9-8-14(25)10-17(15)26)16-11-30(12-18(31)28(5)6)22(32)20(16)27-13/h8-10H,11-12H2,1-7H3
• InChIKey: CVXKPUBXEBQWOF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 83.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate (CID 91471870) is tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1N(C)C(=O)OC(C)(C)C)CN(CC(=O)N(C)C)C2=O.

What is the InChIKey of tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate?

The InChIKey is CVXKPUBXEBQWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4/c1-13-21(29(7)23(33)34-24(2,3)4)19(15-9-8-14(25)10-17(15)26)16-11-30(12-18(31)28(5)6)22(32)20(16)27-13/h8-10H,11-12H2,1-7H3.

What are the key properties of tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate?

tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate has a molecular weight of 507.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 91471870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).