5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile

C18H26N4O3 — CID 72842351

IUPAC5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1
InChIInChI=1S/C18H26N4O3/c1-20-9-14(8-19)7-17(20)18(24)22-11-15(6-16(12-22)13-23)10-21-2-4-25-5-3-21/h7,9,15-16,23H,2-6,10-13H2,1H3/t15-,16-/m1/s1
InChIKeyHLDXSYCNPIKGPR-HZPDHXFCSA-N
MW346.43 g/mol
LogP0.30
Rot. Bonds4

About 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile

5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 72842351) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
PubChem CID72842351
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1C(=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1
InChIInChI=1S/C18H26N4O3/c1-20-9-14(8-19)7-17(20)18(24)22-11-15(6-16(12-22)13-23)10-21-2-4-25-5-3-21/h7,9,15-16,23H,2-6,10-13H2,1H3/t15-,16-/m1/s1
InChIKeyHLDXSYCNPIKGPR-HZPDHXFCSA-N
XLogP0.30
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
5-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 172897134
[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 72837140
2,3-dihydro-1H-inden-5-yl-[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 133111199
[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 156606668
1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenylethanone
CID 72841875
1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
CID 156603588
1-methyl-5-(3-phenylpiperazine-1-carbonyl)pyrrole-3-carbonitrile
CID 74246738
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
3-[(3R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 97283182
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 156603708
1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 72937526

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile (CID 72842351) is 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile is Cn1cc(C#N)cc1C(=O)N1C[C@H](CO)C[C@H](CN2CCOCC2)C1.
What is the InChIKey of 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is HLDXSYCNPIKGPR-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-20-9-14(8-19)7-17(20)18(24)22-11-15(6-16(12-22)13-23)10-21-2-4-25-5-3-21/h7,9,15-16,23H,2-6,10-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 72842351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).