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

C32H46ClN3O6 — CID 118497259

IUPAC2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOCCCO[C@H]1CN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3CC(C)C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIInChI=1S/C32H46ClN3O6/c1-21(2)15-23-19-35(28-16-31(40-5)34-18-26(28)33)12-11-29(23)42-25-9-7-24(8-10-25)36-20-30(41-14-6-13-39-4)22(3)27(36)17-32(37)38/h7-10,16,18,21-23,27,29-30H,6,11-15,17,19-20H2,1-5H3,(H,37,38)/t22-,23?,27-,29?,30-/m0/s1
InChIKeySHTFICHFIZSVQF-MGUHYBQDSA-N
MW604.19 g/mol
LogP5.78
Rot. Bonds14

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

2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 118497259) has the molecular formula C32H46ClN3O6 and a molecular weight of 604.19 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID118497259
Molecular FormulaC32H46ClN3O6
Molecular Weight604.19 g/mol
Exact Mass603.31
IUPAC Name2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOCCCO[C@H]1CN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3CC(C)C)cc2)[C@@H](CC(=O)O)[C@@H]1C
InChIInChI=1S/C32H46ClN3O6/c1-21(2)15-23-19-35(28-16-31(40-5)34-18-26(28)33)12-11-29(23)42-25-9-7-24(8-10-25)36-20-30(41-14-6-13-39-4)22(3)27(36)17-32(37)38/h7-10,16,18,21-23,27,29-30H,6,11-15,17,19-20H2,1-5H3,(H,37,38)/t22-,23?,27-,29?,30-/m0/s1
InChIKeySHTFICHFIZSVQF-MGUHYBQDSA-N
XLogP5.78
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.19
LogP ≤ 55.78
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-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid (CID 118497259) is 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid is COCCCO[C@H]1CN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3CC(C)C)cc2)[C@@H](CC(=O)O)[C@@H]1C.
What is the InChIKey of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is SHTFICHFIZSVQF-MGUHYBQDSA-N. The full InChI is InChI=1S/C32H46ClN3O6/c1-21(2)15-23-19-35(28-16-31(40-5)34-18-26(28)33)12-11-29(23)42-25-9-7-24(8-10-25)36-20-30(41-14-6-13-39-4)22(3)27(36)17-32(37)38/h7-10,16,18,21-23,27,29-30H,6,11-15,17,19-20H2,1-5H3,(H,37,38)/t22-,23?,27-,29?,30-/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 604.19 g/mol, XLogP of 5.78, 14 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-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-(3-methoxypropoxy)-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 118497259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).