2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid

C25H26N2O2 — CID 110097255

IUPAC2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc(CC2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)nc1
InChIInChI=1S/C25H26N2O2/c1-18-6-11-22(26-15-18)14-20-12-13-27(17-20)16-19-7-9-21(10-8-19)23-4-2-3-5-24(23)25(28)29/h2-11,15,20H,12-14,16-17H2,1H3,(H,28,29)
InChIKeyDDNLLSSPEQRYEX-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.82
Rot. Bonds6

About 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 110097255) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID110097255
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc(CC2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)nc1
InChIInChI=1S/C25H26N2O2/c1-18-6-11-22(26-15-18)14-20-12-13-27(17-20)16-19-7-9-21(10-8-19)23-4-2-3-5-24(23)25(28)29/h2-11,15,20H,12-14,16-17H2,1H3,(H,28,29)
InChIKeyDDNLLSSPEQRYEX-UHFFFAOYSA-N
XLogP4.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 125007773
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
CID 110097235
(4-methylphenyl)-[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methanone
CID 130315755
2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid
CID 110097898
2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-5-methylpyridine
CID 110269242
2-[4-[[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
CID 124976748
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 124952501
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid
CID 125014660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid (CID 110097255) is 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid is Cc1ccc(CC2CCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)nc1.
What is the InChIKey of 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DDNLLSSPEQRYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-18-6-11-22(26-15-18)14-20-12-13-27(17-20)16-19-7-9-21(10-8-19)23-4-2-3-5-24(23)25(28)29/h2-11,15,20H,12-14,16-17H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 386.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 110097255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).