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

C26H32ClN7O5 — CID 90175496

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

2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid (PubChem CID 90175496) has the molecular formula C26H32ClN7O5 and a molecular weight of 558.04 g/mol. Its IUPAC name is 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
• PubChem CID: 90175496
• Molecular Formula: C26H32ClN7O5
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CCC(Oc3ccc(N4C[C@H](OC)C[C@@H]4CC(=O)O)cc3)C(Cn3cnnn3)C2)c(Cl)cn1
• InChI: InChI=1S/C26H32ClN7O5/c1-37-21-9-19(10-26(35)36)34(15-21)18-3-5-20(6-4-18)39-24-7-8-32(13-17(24)14-33-16-29-30-31-33)23-11-25(38-2)28-12-22(23)27/h3-6,11-12,16-17,19,21,24H,7-10,13-15H2,1-2H3,(H,35,36)/t17?,19-,21-,24?/m1/s1
• InChIKey: HVWDIGAHHHWROF-SIYOOBBBSA-N
• XLogP: 2.77
• TPSA: 127.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid (CID 90175496) is 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4C[C@H](OC)C[C@@H]4CC(=O)O)cc3)C(Cn3cnnn3)C2)c(Cl)cn1.

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

The InChIKey is HVWDIGAHHHWROF-SIYOOBBBSA-N. The full InChI is InChI=1S/C26H32ClN7O5/c1-37-21-9-19(10-26(35)36)34(15-21)18-3-5-20(6-4-18)39-24-7-8-32(13-17(24)14-33-16-29-30-31-33)23-11-25(38-2)28-12-22(23)27/h3-6,11-12,16-17,19,21,24H,7-10,13-15H2,1-2H3,(H,35,36)/t17?,19-,21-,24?/m1/s1.

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

2-[(2R,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid has a molecular weight of 558.04 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-(tetrazol-1-ylmethyl)piperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90175496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).