[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

C22H25N5O2 — CID 95814738

IUPAC[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1
InChIInChI=1S/C22H25N5O2/c28-21(20-8-4-9-23-14-20)26-13-12-25(15-19-6-2-1-3-7-19)16-22(29,17-26)18-27-11-5-10-24-27/h1-11,14,29H,12-13,15-18H2/t22-/m0/s1
InChIKeyCOTVYKVIXGLTQU-QFIPXVFZSA-N
MW391.47 g/mol
LogP1.67
Rot. Bonds5

About [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone

[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 95814738) has the molecular formula C22H25N5O2 and a molecular weight of 391.47 g/mol. Its IUPAC name is [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
PubChem CID95814738
Molecular FormulaC22H25N5O2
Molecular Weight391.47 g/mol
Exact Mass391.20
IUPAC Name[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1
InChIInChI=1S/C22H25N5O2/c28-21(20-8-4-9-23-14-20)26-13-12-25(15-19-6-2-1-3-7-19)16-22(29,17-26)18-27-11-5-10-24-27/h1-11,14,29H,12-13,15-18H2/t22-/m0/s1
InChIKeyCOTVYKVIXGLTQU-QFIPXVFZSA-N
XLogP1.67
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 124990819
(4-chlorophenyl)-[(6R)-6-hydroxy-4-methyl-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 95814707
pyridin-3-yl-[(5S)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 97450112
[3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110108998
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 780116
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
[(4R)-2-benzyl-4-(1,3-oxazol-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-pyridin-3-ylmethanone
CID 164638524
[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 90495097
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(2S)-1-benzyl-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 125001348
[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 82032366

Frequently Asked Questions

What is the IUPAC name of [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone (CID 95814738) is [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(Cc2ccccc2)C[C@@](O)(Cn2cccn2)C1.
What is the InChIKey of [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is COTVYKVIXGLTQU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-21(20-8-4-9-23-14-20)26-13-12-25(15-19-6-2-1-3-7-19)16-22(29,17-26)18-27-11-5-10-24-27/h1-11,14,29H,12-13,15-18H2/t22-/m0/s1.
What are the key properties of [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone?
[(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 391.47 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4-benzyl-6-hydroxy-6-(pyrazol-1-ylmethyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 95814738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).