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

C30H42ClN3O6 — CID 171350813

IUPAC2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCCOCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIInChI=1S/C30H42ClN3O6/c1-5-38-13-6-14-39-28-19-34(25(21(28)3)16-30(35)36)22-7-9-23(10-8-22)40-27-11-12-33(18-20(27)2)26-15-29(37-4)32-17-24(26)31/h7-10,15,17,20-21,25,27-28H,5-6,11-14,16,18-19H2,1-4H3,(H,35,36)/t20-,21+,25+,27-,28+/m1/s1
InChIKeyVLETZPKCWFWFDY-ICOBGVNFSA-N
MW576.13 g/mol
LogP5.15
Rot. Bonds13

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

2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 171350813) has the molecular formula C30H42ClN3O6 and a molecular weight of 576.13 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID171350813
Molecular FormulaC30H42ClN3O6
Molecular Weight576.13 g/mol
Exact Mass575.28
IUPAC Name2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCCOCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIInChI=1S/C30H42ClN3O6/c1-5-38-13-6-14-39-28-19-34(25(21(28)3)16-30(35)36)22-7-9-23(10-8-22)40-27-11-12-33(18-20(27)2)26-15-29(37-4)32-17-24(26)31/h7-10,15,17,20-21,25,27-28H,5-6,11-14,16,18-19H2,1-4H3,(H,35,36)/t20-,21+,25+,27-,28+/m1/s1
InChIKeyVLETZPKCWFWFDY-ICOBGVNFSA-N
XLogP5.15
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.13
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (CID 171350813) is 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid is CCOCCCO[C@H]1CN(c2ccc(O[C@@H]3CCN(c4cc(OC)ncc4Cl)C[C@H]3C)cc2)[C@@H](CC(=O)O)[C@@H]1C.
What is the InChIKey of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is VLETZPKCWFWFDY-ICOBGVNFSA-N. The full InChI is InChI=1S/C30H42ClN3O6/c1-5-38-13-6-14-39-28-19-34(25(21(28)3)16-30(35)36)22-7-9-23(10-8-22)40-27-11-12-33(18-20(27)2)26-15-29(37-4)32-17-24(26)31/h7-10,15,17,20-21,25,27-28H,5-6,11-14,16,18-19H2,1-4H3,(H,35,36)/t20-,21+,25+,27-,28+/m1/s1.
What are the key properties of 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 576.13 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-ethoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 171350813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).