tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate

C29H40N6O5 — CID 170240770

About tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate (PubChem CID 170240770) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate
• PubChem CID: 170240770
• Molecular Formula: C29H40N6O5
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.31
• IUPAC Name: tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate
• SMILES: COc1cc(C)cc(OC)c1-c1cc2cc(NC(=O)NCCN3CCN(C(=O)OC(C)(C)C)CC3)ncc2n1C
• InChI: InChI=1S/C29H40N6O5/c1-19-14-23(38-6)26(24(15-19)39-7)21-16-20-17-25(31-18-22(20)33(21)5)32-27(36)30-8-9-34-10-12-35(13-11-34)28(37)40-29(2,3)4/h14-18H,8-13H2,1-7H3,(H2,30,31,32,36)
• InChIKey: KFFMYAGOZFDAFJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate (CID 170240770) is tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate is COc1cc(C)cc(OC)c1-c1cc2cc(NC(=O)NCCN3CCN(C(=O)OC(C)(C)C)CC3)ncc2n1C.

What is the InChIKey of tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate?

The InChIKey is KFFMYAGOZFDAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-19-14-23(38-6)26(24(15-19)39-7)21-16-20-17-25(31-18-22(20)33(21)5)32-27(36)30-8-9-34-10-12-35(13-11-34)28(37)40-29(2,3)4/h14-18H,8-13H2,1-7H3,(H2,30,31,32,36).

What are the key properties of tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[2-(2,6-dimethoxy-4-methylphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]carbamoylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 170240770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).