2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid

C18H27N3O2 — CID 50975136

IUPAC2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCN1CCC[C@H]1CC1CCCCN1Cc1ncccc1C(=O)O
InChIInChI=1S/C18H27N3O2/c1-20-10-5-7-14(20)12-15-6-2-3-11-21(15)13-17-16(18(22)23)8-4-9-19-17/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3,(H,22,23)/t14-,15?/m0/s1
InChIKeyLSUKGPSCFMUORP-MLCCFXAWSA-N
MW317.43 g/mol
LogP2.62
Rot. Bonds5

About 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid

2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 50975136) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID50975136
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCN1CCC[C@H]1CC1CCCCN1Cc1ncccc1C(=O)O
InChIInChI=1S/C18H27N3O2/c1-20-10-5-7-14(20)12-15-6-2-3-11-21(15)13-17-16(18(22)23)8-4-9-19-17/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3,(H,22,23)/t14-,15?/m0/s1
InChIKeyLSUKGPSCFMUORP-MLCCFXAWSA-N
XLogP2.62
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 82187666
2-[[(2R)-2-(2-morpholin-4-ylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 95132226
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 50951702
2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 114198575
[(2R)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]methanol
CID 103897843
2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63614750
1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114137775
N-cyclopropyl-N-[[(2R)-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]methyl]acetamide
CID 129474004
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
2-methyl-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyridine
CID 70084803
2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid
CID 114198370
propan-2-yl 2-[[1-[[4-[[2-[(3-propan-2-yloxycarbonyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
CID 78023945

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid (CID 50975136) is 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid is CN1CCC[C@H]1CC1CCCCN1Cc1ncccc1C(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is LSUKGPSCFMUORP-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-20-10-5-7-14(20)12-15-6-2-3-11-21(15)13-17-16(18(22)23)8-4-9-19-17/h4,8-9,14-15H,2-3,5-7,10-13H2,1H3,(H,22,23)/t14-,15?/m0/s1.
What are the key properties of 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid?
2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 50975136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).