tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate

C50H58Cl4N6O8 — CID 160691172

About tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 160691172) has the molecular formula C50H58Cl4N6O8 and a molecular weight of 1012.86 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
• PubChem CID: 160691172
• Molecular Formula: C50H58Cl4N6O8
• Molecular Weight: 1012.86 g/mol
• Exact Mass: 1010.31
• IUPAC Name: tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
• SMILES: Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CO)C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CO)C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2
• InChI: InChI=1S/2C25H29Cl2N3O4/c2*1-14-18(13-31)21(17-6-5-15(26)11-19(17)27)22-20(28-14)12-30(23(22)32)16-7-9-29(10-8-16)24(33)34-25(2,3)4/h2*5-6,11,16,31H,7-10,12-13H2,1-4H3
• InChIKey: RPKQLEXMLXQBHV-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 165.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.86
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate?

The IUPAC name of 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) is tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CO)C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CO)C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2.

What is the InChIKey of tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate?

The InChIKey is RPKQLEXMLXQBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29Cl2N3O4/c2*1-14-18(13-31)21(17-6-5-15(26)11-19(17)27)22-20(28-14)12-30(23(22)32)16-7-9-29(10-8-16)24(33)34-25(2,3)4/h2*5-6,11,16,31H,7-10,12-13H2,1-4H3.

What are the key properties of tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 1012.86 g/mol, XLogP of 10.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 160691172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).