[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

C17H27N3O3 — CID 72837140

IUPAC[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1[nH]ccc1C(=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1
InChIInChI=1S/C17H27N3O3/c1-13-16(2-3-18-13)17(22)20-10-14(8-15(11-20)12-21)9-19-4-6-23-7-5-19/h2-3,14-15,18,21H,4-12H2,1H3/t14-,15-/m1/s1
InChIKeyXEIPMEKVPOVAOS-HUUCEWRRSA-N
MW321.42 g/mol
LogP0.73
Rot. Bonds4

About [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (PubChem CID 72837140) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
PubChem CID72837140
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1[nH]ccc1C(=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1
InChIInChI=1S/C17H27N3O3/c1-13-16(2-3-18-13)17(22)20-10-14(8-15(11-20)12-21)9-19-4-6-23-7-5-19/h2-3,14-15,18,21H,4-12H2,1H3/t14-,15-/m1/s1
InChIKeyXEIPMEKVPOVAOS-HUUCEWRRSA-N
XLogP0.73
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 164630313
2,3-dihydro-1H-inden-5-yl-[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 133111199
1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenylethanone
CID 72841875
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 156603708
5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 72842351
1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
CID 156603588
(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72893594
[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 156606668
1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 133136030
(3-aminopiperidin-1-yl)-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119381286
1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 133127611
(4-aminopiperidin-1-yl)-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119376460

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (CID 72837140) is [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is Cc1[nH]ccc1C(=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1.
What is the InChIKey of [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The InChIKey is XEIPMEKVPOVAOS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-16(2-3-18-13)17(22)20-10-14(8-15(11-20)12-21)9-19-4-6-23-7-5-19/h2-3,14-15,18,21H,4-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 72837140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).