2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid

C26H34ClN3O5 — CID 130252399

About 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid

2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid (PubChem CID 130252399) has the molecular formula C26H34ClN3O5 and a molecular weight of 504.03 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
• PubChem CID: 130252399
• Molecular Formula: C26H34ClN3O5
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.22
• IUPAC Name: 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
• SMILES: COCC1CN(c2cc(OC)ncc2Cl)CCC1Oc1ccc(N2C[C@H](C)C[C@@H]2CC(=O)O)cc1
• InChI: InChI=1S/C26H34ClN3O5/c1-17-10-20(11-26(31)32)30(14-17)19-4-6-21(7-5-19)35-24-8-9-29(15-18(24)16-33-2)23-12-25(34-3)28-13-22(23)27/h4-7,12-13,17-18,20,24H,8-11,14-16H2,1-3H3,(H,31,32)/t17-,18?,20-,24?/m1/s1
• InChIKey: CVAIURUIMXYXEY-SZEGHVBPSA-N
• XLogP: 4.35
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	4.35
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-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid (CID 130252399) is 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid is COCC1CN(c2cc(OC)ncc2Cl)CCC1Oc1ccc(N2C[C@H](C)C[C@@H]2CC(=O)O)cc1.

What is the InChIKey of 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?

The InChIKey is CVAIURUIMXYXEY-SZEGHVBPSA-N. The full InChI is InChI=1S/C26H34ClN3O5/c1-17-10-20(11-26(31)32)30(14-17)19-4-6-21(7-5-19)35-24-8-9-29(15-18(24)16-33-2)23-12-25(34-3)28-13-22(23)27/h4-7,12-13,17-18,20,24H,8-11,14-16H2,1-3H3,(H,31,32)/t17-,18?,20-,24?/m1/s1.

What are the key properties of 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid?

2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 504.03 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(methoxymethyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).