2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid

C28H38ClN3O5 — CID 90157821

About 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid

2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid (PubChem CID 90157821) has the molecular formula C28H38ClN3O5 and a molecular weight of 532.08 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid
• PubChem CID: 90157821
• Molecular Formula: C28H38ClN3O5
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.25
• IUPAC Name: 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid
• SMILES: CCCO[C@H]1CN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
• InChI: InChI=1S/C28H38ClN3O5/c1-5-12-36-26-17-32(23(19(26)3)14-28(33)34)20-6-8-21(9-7-20)37-25-10-11-31(16-18(25)2)24-13-27(35-4)30-15-22(24)29/h6-9,13,15,18-19,23,25-26H,5,10-12,14,16-17H2,1-4H3,(H,33,34)/t18?,19-,23-,25?,26-/m0/s1
• InChIKey: SOBZOKZWAIXTNP-YFQKIFHRSA-N
• XLogP: 5.13
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid (CID 90157821) is 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid is CCCO[C@H]1CN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3C)cc2)[C@@H](CC(=O)O)[C@@H]1C.

What is the InChIKey of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid?

The InChIKey is SOBZOKZWAIXTNP-YFQKIFHRSA-N. The full InChI is InChI=1S/C28H38ClN3O5/c1-5-12-36-26-17-32(23(19(26)3)14-28(33)34)20-6-8-21(9-7-20)37-25-10-11-31(16-18(25)2)24-13-27(35-4)30-15-22(24)29/h6-9,13,15,18-19,23,25-26H,5,10-12,14,16-17H2,1-4H3,(H,33,34)/t18?,19-,23-,25?,26-/m0/s1.

What are the key properties of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid?

2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid has a molecular weight of 532.08 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methyl-4-propoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90157821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).