2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid

C29H37ClN4O5 — CID 123649689

About 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid

2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 123649689) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid
• PubChem CID: 123649689
• Molecular Formula: C29H37ClN4O5
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.25
• IUPAC Name: 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CCC(Oc3ccc(N4CC(OCCCC#N)C(C)C4CC(=O)O)cc3)C(C)C2)c(Cl)cn1
• InChI: InChI=1S/C29H37ClN4O5/c1-19-17-33(25-14-28(37-3)32-16-23(25)30)12-10-26(19)39-22-8-6-21(7-9-22)34-18-27(38-13-5-4-11-31)20(2)24(34)15-29(35)36/h6-9,14,16,19-20,24,26-27H,4-5,10,12-13,15,17-18H2,1-3H3,(H,35,36)
• InChIKey: FMCVYACWSRCBOZ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 108.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid (CID 123649689) is 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid.

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

The canonical SMILES for 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4CC(OCCCC#N)C(C)C4CC(=O)O)cc3)C(C)C2)c(Cl)cn1.

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

The InChIKey is FMCVYACWSRCBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c1-19-17-33(25-14-28(37-3)32-16-23(25)30)12-10-26(19)39-22-8-6-21(7-9-22)34-18-27(38-13-5-4-11-31)20(2)24(34)15-29(35)36/h6-9,14,16,19-20,24,26-27H,4-5,10,12-13,15,17-18H2,1-3H3,(H,35,36).

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

2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 557.09 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-cyanopropoxy)-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123649689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).