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

C29H40ClN3O6 — CID 118497286

IUPAC2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOCCCO[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/C29H40ClN3O6/c1-19-17-32(25-14-28(37-4)31-16-23(25)30)11-10-26(19)39-22-8-6-21(7-9-22)33-18-27(38-13-5-12-36-3)20(2)24(33)15-29(34)35/h6-9,14,16,19-20,24,26-27H,5,10-13,15,17-18H2,1-4H3,(H,34,35)/t19-,20+,24+,26-,27+/m1/s1
InChIKeyCEBGUURUAFCIGS-UAVGYUILSA-N
MW562.11 g/mol
LogP4.76
Rot. Bonds12

About 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-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-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 118497286) has the molecular formula C29H40ClN3O6 and a molecular weight of 562.11 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-methoxypropoxy)-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-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID118497286
Molecular FormulaC29H40ClN3O6
Molecular Weight562.11 g/mol
Exact Mass561.26
IUPAC Name2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOCCCO[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/C29H40ClN3O6/c1-19-17-32(25-14-28(37-4)31-16-23(25)30)11-10-26(19)39-22-8-6-21(7-9-22)33-18-27(38-13-5-12-36-3)20(2)24(33)15-29(34)35/h6-9,14,16,19-20,24,26-27H,5,10-13,15,17-18H2,1-4H3,(H,34,35)/t19-,20+,24+,26-,27+/m1/s1
InChIKeyCEBGUURUAFCIGS-UAVGYUILSA-N
XLogP4.76
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.11
LogP ≤ 54.76
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-methoxypropoxy)-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-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (CID 118497286) is 2-[(2S,3S,4R)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-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-methoxypropoxy)-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-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid is COCCCO[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-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is CEBGUURUAFCIGS-UAVGYUILSA-N. The full InChI is InChI=1S/C29H40ClN3O6/c1-19-17-32(25-14-28(37-4)31-16-23(25)30)11-10-26(19)39-22-8-6-21(7-9-22)33-18-27(38-13-5-12-36-3)20(2)24(33)15-29(34)35/h6-9,14,16,19-20,24,26-27H,5,10-13,15,17-18H2,1-4H3,(H,34,35)/t19-,20+,24+,26-,27+/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-methoxypropoxy)-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-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 562.11 g/mol, XLogP of 4.76, 12 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-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 118497286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).