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

C25H32ClN3O4 — CID 134410980

IUPAC2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CC[C@@H](Oc3ccc(N4CC[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIInChI=1S/C25H32ClN3O4/c1-16-8-11-29(21(16)13-25(30)31)18-4-6-19(7-5-18)33-23-9-10-28(15-17(23)2)22-12-24(32-3)27-14-20(22)26/h4-7,12,14,16-17,21,23H,8-11,13,15H2,1-3H3,(H,30,31)/t16-,17-,21+,23-/m1/s1
InChIKeyVNPAAQMJTUDGSS-ITZJAJSESA-N
MW474.00 g/mol
LogP4.73
Rot. Bonds7

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

2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 134410980) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID134410980
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CC[C@@H](Oc3ccc(N4CC[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIInChI=1S/C25H32ClN3O4/c1-16-8-11-29(21(16)13-25(30)31)18-4-6-19(7-5-18)33-23-9-10-28(15-17(23)2)22-12-24(32-3)27-14-20(22)26/h4-7,12,14,16-17,21,23H,8-11,13,15H2,1-3H3,(H,30,31)/t16-,17-,21+,23-/m1/s1
InChIKeyVNPAAQMJTUDGSS-ITZJAJSESA-N
XLogP4.73
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid (CID 134410980) is 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CC[C@@H](Oc3ccc(N4CC[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1.
What is the InChIKey of 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is VNPAAQMJTUDGSS-ITZJAJSESA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-16-8-11-29(21(16)13-25(30)31)18-4-6-19(7-5-18)33-23-9-10-28(15-17(23)2)22-12-24(32-3)27-14-20(22)26/h4-7,12,14,16-17,21,23H,8-11,13,15H2,1-3H3,(H,30,31)/t16-,17-,21+,23-/m1/s1.
What are the key properties of 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 474.00 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 134410980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).