[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone

C18H27N3O3 — CID 72919288

IUPAC[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](CO)C2)ccn1
InChIInChI=1S/C18H27N3O3/c1-24-17-9-16(4-5-19-17)18(23)21-11-14(8-15(12-21)13-22)10-20-6-2-3-7-20/h4-5,9,14-15,22H,2-3,6-8,10-13H2,1H3/t14-,15+/m1/s1
InChIKeyMEGNOVBWCIFJAZ-CABCVRRESA-N
MW333.43 g/mol
LogP1.26
Rot. Bonds5

About [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone

[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone (PubChem CID 72919288) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
PubChem CID72919288
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](CO)C2)ccn1
InChIInChI=1S/C18H27N3O3/c1-24-17-9-16(4-5-19-17)18(23)21-11-14(8-15(12-21)13-22)10-20-6-2-3-7-20/h4-5,9,14-15,22H,2-3,6-8,10-13H2,1H3/t14-,15+/m1/s1
InChIKeyMEGNOVBWCIFJAZ-CABCVRRESA-N
XLogP1.26
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone with MolForge

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Related Compounds

(2-ethyl-4-pyridinyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70708555
[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 72915886
(4-fluoro-3-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70713621
(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72893594
2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
CID 156607216
(4-aminopiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200428
(3-hydroxypiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200431
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 129492955
[2-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 84580383
1-(2-methoxypyridine-4-carbonyl)piperidine-4-carboxamide
CID 84580487
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
2,3-dihydro-1H-inden-5-yl-[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 133111199

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The IUPAC name of [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone (CID 72919288) is [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The canonical SMILES for [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](CO)C2)ccn1.
What is the InChIKey of [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The InChIKey is MEGNOVBWCIFJAZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O3/c1-24-17-9-16(4-5-19-17)18(23)21-11-14(8-15(12-21)13-22)10-20-6-2-3-7-20/h4-5,9,14-15,22H,2-3,6-8,10-13H2,1H3/t14-,15+/m1/s1.
What are the key properties of [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone?
[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone has a molecular weight of 333.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 72919288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).