(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H42N4O3 — CID 135206403

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206403) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206403
• Molecular Formula: C28H42N4O3
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.33
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(NCC(C)C)nc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H42N4O3/c1-18(2)15-30-22-10-9-20(16-31-22)21-17-29-19(3)23(25(26(33)34)35-27(4,5)6)24(21)32-13-11-28(7,8)12-14-32/h9-10,16-18,25H,11-15H2,1-8H3,(H,30,31)(H,33,34)/t25-/m0/s1
• InChIKey: CJSBYWCRHRSLQZ-VWLOTQADSA-N
• XLogP: 6.09
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206403) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(NCC(C)C)nc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CJSBYWCRHRSLQZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-18(2)15-30-22-10-9-20(16-31-22)21-17-29-19(3)23(25(26(33)34)35-27(4,5)6)24(21)32-13-11-28(7,8)12-14-32/h9-10,16-18,25H,11-15H2,1-8H3,(H,30,31)(H,33,34)/t25-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 482.67 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).