propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H47N3O5 — CID 146282055

About propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 146282055) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 146282055
• Molecular Formula: C32H47N3O5
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.35
• IUPAC Name: propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1ncc(-c2ccc(OC[C@H]3CCCO3)cn2)c(N2CCC(C)(C)CC2)c1[C@@H](OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C32H47N3O5/c1-21(2)39-30(36)29(40-31(4,5)6)27-22(3)33-19-25(28(27)35-15-13-32(7,8)14-16-35)26-12-11-23(18-34-26)38-20-24-10-9-17-37-24/h11-12,18-19,21,24,29H,9-10,13-17,20H2,1-8H3/t24-,29-/m1/s1
• InChIKey: RJZPULILCITXLB-FUFSCUOVSA-N
• XLogP: 6.44
• TPSA: 83.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 146282055) is propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1ncc(-c2ccc(OC[C@H]3CCCO3)cn2)c(N2CCC(C)(C)CC2)c1[C@@H](OC(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is RJZPULILCITXLB-FUFSCUOVSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-21(2)39-30(36)29(40-31(4,5)6)27-22(3)33-19-25(28(27)35-15-13-32(7,8)14-16-35)26-12-11-23(18-34-26)38-20-24-10-9-17-37-24/h11-12,18-19,21,24,29H,9-10,13-17,20H2,1-8H3/t24-,29-/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 553.74 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[[(2R)-oxolan-2-yl]methoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 146282055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).