2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid

C32H46N4O4 — CID 130252414

IUPAC2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4C[C@H](C)[C@@H](C)[C@@H]4CC(=O)O)cn3)C(C)C2)c(C2CCCC2(C)C)cn1
InChIInChI=1S/C32H46N4O4/c1-20-19-36(26(22(20)3)15-31(37)38)23-9-10-29(33-16-23)40-28-11-13-35(18-21(28)2)27-14-30(39-6)34-17-24(27)25-8-7-12-32(25,4)5/h9-10,14,16-17,20-22,25-26,28H,7-8,11-13,15,18-19H2,1-6H3,(H,37,38)/t20-,21?,22+,25?,26-,28?/m0/s1
InChIKeyQBRNGTFMSUCVIV-VFHBWYKSSA-N
MW550.74 g/mol
LogP6.01
Rot. Bonds8

About 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid

2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid (PubChem CID 130252414) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
PubChem CID130252414
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Name2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4C[C@H](C)[C@@H](C)[C@@H]4CC(=O)O)cn3)C(C)C2)c(C2CCCC2(C)C)cn1
InChIInChI=1S/C32H46N4O4/c1-20-19-36(26(22(20)3)15-31(37)38)23-9-10-29(33-16-23)40-28-11-13-35(18-21(28)2)27-14-30(39-6)34-17-24(27)25-8-7-12-32(25,4)5/h9-10,14,16-17,20-22,25-26,28H,7-8,11-13,15,18-19H2,1-6H3,(H,37,38)/t20-,21?,22+,25?,26-,28?/m0/s1
InChIKeyQBRNGTFMSUCVIV-VFHBWYKSSA-N
XLogP6.01
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid (CID 130252414) is 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4C[C@H](C)[C@@H](C)[C@@H]4CC(=O)O)cn3)C(C)C2)c(C2CCCC2(C)C)cn1.
What is the InChIKey of 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The InChIKey is QBRNGTFMSUCVIV-VFHBWYKSSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-20-19-36(26(22(20)3)15-31(37)38)23-9-10-29(33-16-23)40-28-11-13-35(18-21(28)2)27-14-30(39-6)34-17-24(27)25-8-7-12-32(25,4)5/h9-10,14,16-17,20-22,25-26,28H,7-8,11-13,15,18-19H2,1-6H3,(H,37,38)/t20-,21?,22+,25?,26-,28?/m0/s1.
What are the key properties of 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid has a molecular weight of 550.74 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R)-1-[6-[1-[5-(2,2-dimethylcyclopentyl)-2-methoxy-4-pyridinyl]-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).