[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C18H31N5O2 — CID 171359231

IUPAC[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC(CO)CC(CN3CCCN(C)CC3)C2)n[nH]1
InChIInChI=1S/C18H31N5O2/c1-14-8-17(20-19-14)18(25)23-11-15(9-16(12-23)13-24)10-22-5-3-4-21(2)6-7-22/h8,15-16,24H,3-7,9-13H2,1-2H3,(H,19,20)
InChIKeyKUJYVYNHEXDLIK-UHFFFAOYSA-N
MW349.48 g/mol
LogP0.43
Rot. Bonds4

About [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 171359231) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID171359231
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC(CO)CC(CN3CCCN(C)CC3)C2)n[nH]1
InChIInChI=1S/C18H31N5O2/c1-14-8-17(20-19-14)18(25)23-11-15(9-16(12-23)13-24)10-22-5-3-4-21(2)6-7-22/h8,15-16,24H,3-7,9-13H2,1-2H3,(H,19,20)
InChIKeyKUJYVYNHEXDLIK-UHFFFAOYSA-N
XLogP0.43
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 133127319
2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
CID 156607216
[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 72925229
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 72900253
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone
CID 72887840
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
(3-aminopiperidin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119378378
(2-chloro-5-methylphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72893594
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 72851379
(4-fluoro-3-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70713621
(4-ethylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 53017422
(2-ethyl-4-pyridinyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70708555

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 171359231) is [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CC(CO)CC(CN3CCCN(C)CC3)C2)n[nH]1.
What is the InChIKey of [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is KUJYVYNHEXDLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14-8-17(20-19-14)18(25)23-11-15(9-16(12-23)13-24)10-22-5-3-4-21(2)6-7-22/h8,15-16,24H,3-7,9-13H2,1-2H3,(H,19,20).
What are the key properties of [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 349.48 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 171359231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).