(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride

C26H37Cl2N5O2 — CID 90232136

About (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride

(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride (PubChem CID 90232136) has the molecular formula C26H37Cl2N5O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride
• PubChem CID: 90232136
• Molecular Formula: C26H37Cl2N5O2
• Molecular Weight: 522.52 g/mol
• Exact Mass: 521.23
• IUPAC Name: (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1.Cl.Cl
• InChI: InChI=1S/C26H35N5O2.2ClH/c1-18-15-30(22(14-27-18)25(33)29(4)5)16-23(32)31-17-26(2,3)24-21(31)12-20(13-28-24)11-19-9-7-6-8-10-19;;/h6-10,12-13,18,22,27H,11,14-17H2,1-5H3;2*1H/t18-,22-;;/m1../s1
• InChIKey: ONHMJBSOSWPDAC-VMJMSTHCSA-N
• XLogP: 2.89
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride?

The IUPAC name of (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride (CID 90232136) is (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride?

The canonical SMILES for (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](C(=O)N(C)C)CN1.Cl.Cl.

What is the InChIKey of (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride?

The InChIKey is ONHMJBSOSWPDAC-VMJMSTHCSA-N. The full InChI is InChI=1S/C26H35N5O2.2ClH/c1-18-15-30(22(14-27-18)25(33)29(4)5)16-23(32)31-17-26(2,3)24-21(31)12-20(13-28-24)11-19-9-7-6-8-10-19;;/h6-10,12-13,18,22,27H,11,14-17H2,1-5H3;2*1H/t18-,22-;;/m1../s1.

What are the key properties of (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride?

(2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride has a molecular weight of 522.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-1-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-N,N,5-trimethylpiperazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 90232136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).