6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid

C18H27N3O4 — CID 72886174

IUPAC6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)n1
InChIInChI=1S/C18H27N3O4/c22-11-13-4-6-20(7-5-13)8-14-9-21(10-15(14)12-23)17-3-1-2-16(19-17)18(24)25/h1-3,13-15,22-23H,4-12H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyMISFFMKMYBNFPD-HUUCEWRRSA-N
MW349.43 g/mol
LogP0.53
Rot. Bonds6

About 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid

6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 72886174) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
PubChem CID72886174
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)n1
InChIInChI=1S/C18H27N3O4/c22-11-13-4-6-20(7-5-13)8-14-9-21(10-15(14)12-23)17-3-1-2-16(19-17)18(24)25/h1-3,13-15,22-23H,4-12H2,(H,24,25)/t14-,15-/m1/s1
InChIKeyMISFFMKMYBNFPD-HUUCEWRRSA-N
XLogP0.53
TPSA97.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

6-(3-hydroxyazetidin-1-yl)pyridine-2-carboxylic acid
CID 83830615
[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 133139281
6-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122048040
6-(3,5-dimethylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 62254825
6-(3-fluoropyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 122057812
[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 72929922
6-(4-carbamoylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 55053558
[1-(2-aminopyrimidin-4-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 156607349
6-(3-cyclopropylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 122057511
6-(4-propan-2-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 103496539
6-[3-[3-(dimethylamino)-3-oxopropyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 72850417
6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 63537874

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid (CID 72886174) is 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)n1.
What is the InChIKey of 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is MISFFMKMYBNFPD-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H27N3O4/c22-11-13-4-6-20(7-5-13)8-14-9-21(10-15(14)12-23)17-3-1-2-16(19-17)18(24)25/h1-3,13-15,22-23H,4-12H2,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid?
6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 72886174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).