2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid

C23H29ClN4O4 — CID 134411096

IUPAC2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4CC[C@@H](C)[C@@H]4CC(=O)O)cn3)CC2)c(Cl)cn1
InChIInChI=1S/C23H29ClN4O4/c1-15-5-10-28(19(15)12-23(29)30)16-3-4-21(25-13-16)32-17-6-8-27(9-7-17)20-11-22(31-2)26-14-18(20)24/h3-4,11,13-15,17,19H,5-10,12H2,1-2H3,(H,29,30)/t15-,19+/m1/s1
InChIKeyMLCSPQUWOUPSIM-BEFAXECRSA-N
MW460.96 g/mol
LogP3.88
Rot. Bonds7

About 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid

2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 134411096) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID134411096
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4CC[C@@H](C)[C@@H]4CC(=O)O)cn3)CC2)c(Cl)cn1
InChIInChI=1S/C23H29ClN4O4/c1-15-5-10-28(19(15)12-23(29)30)16-3-4-21(25-13-16)32-17-6-8-27(9-7-17)20-11-22(31-2)26-14-18(20)24/h3-4,11,13-15,17,19H,5-10,12H2,1-2H3,(H,29,30)/t15-,19+/m1/s1
InChIKeyMLCSPQUWOUPSIM-BEFAXECRSA-N
XLogP3.88
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid (CID 134411096) is 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4CC[C@@H](C)[C@@H]4CC(=O)O)cn3)CC2)c(Cl)cn1.
What is the InChIKey of 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is MLCSPQUWOUPSIM-BEFAXECRSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-15-5-10-28(19(15)12-23(29)30)16-3-4-21(25-13-16)32-17-6-8-27(9-7-17)20-11-22(31-2)26-14-18(20)24/h3-4,11,13-15,17,19H,5-10,12H2,1-2H3,(H,29,30)/t15-,19+/m1/s1.
What are the key properties of 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 460.96 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 134411096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).