tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate

C45H66N8O6 — CID 160762888

About tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 160762888) has the molecular formula C45H66N8O6 and a molecular weight of 815.07 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate
• PubChem CID: 160762888
• Molecular Formula: C45H66N8O6
• Molecular Weight: 815.07 g/mol
• Exact Mass: 814.51
• IUPAC Name: tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate
• SMILES: COC[C@H]1CN(c2cnc(-n3c(C)ccc3C)cc2C)CCN1C(=O)OC(C)(C)C.Cc1cc(-n2c(C)ccc2C)ncc1N1CCN(C(=O)OC(C)(C)C)[C@@H](CO)C1
• InChI: InChI=1S/C23H34N4O3.C22H32N4O3/c1-16-12-21(27-17(2)8-9-18(27)3)24-13-20(16)25-10-11-26(19(14-25)15-29-7)22(28)30-23(4,5)6;1-15-11-20(26-16(2)7-8-17(26)3)23-12-19(15)24-9-10-25(18(13-24)14-27)21(28)29-22(4,5)6/h8-9,12-13,19H,10-11,14-15H2,1-7H3;7-8,11-12,18,27H,9-10,13-14H2,1-6H3/t19-;18-/m11/s1
• InChIKey: RYHMJKJBTWMKGP-QBFDXINUSA-N
• XLogP: 7.09
• TPSA: 130.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.07
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate (CID 160762888) is tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate is COC[C@H]1CN(c2cnc(-n3c(C)ccc3C)cc2C)CCN1C(=O)OC(C)(C)C.Cc1cc(-n2c(C)ccc2C)ncc1N1CCN(C(=O)OC(C)(C)C)[C@@H](CO)C1.

What is the InChIKey of tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate?

The InChIKey is RYHMJKJBTWMKGP-QBFDXINUSA-N. The full InChI is InChI=1S/C23H34N4O3.C22H32N4O3/c1-16-12-21(27-17(2)8-9-18(27)3)24-13-20(16)25-10-11-26(19(14-25)15-29-7)22(28)30-23(4,5)6;1-15-11-20(26-16(2)7-8-17(26)3)23-12-19(15)24-9-10-25(18(13-24)14-27)21(28)29-22(4,5)6/h8-9,12-13,19H,10-11,14-15H2,1-7H3;7-8,11-12,18,27H,9-10,13-14H2,1-6H3/t19-;18-/m11/s1.

What are the key properties of tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate?

tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 815.07 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-3-pyridinyl]-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 160762888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).