1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C26H35N5O2 — CID 92576224

IUPAC1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCC(c2[nH]ncc2C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C26H35N5O2/c32-24(19-29-14-9-20-7-3-4-8-22(20)18-29)30-15-10-21(11-16-30)25-23(17-27-28-25)26(33)31-12-5-1-2-6-13-31/h3-4,7-8,17,21H,1-2,5-6,9-16,18-19H2,(H,27,28)
InChIKeyVAEMEYSZTPXSLI-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.19
Rot. Bonds4

About 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 92576224) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID92576224
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCC(c2[nH]ncc2C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C26H35N5O2/c32-24(19-29-14-9-20-7-3-4-8-22(20)18-29)30-15-10-21(11-16-30)25-23(17-27-28-25)26(33)31-12-5-1-2-6-13-31/h3-4,7-8,17,21H,1-2,5-6,9-16,18-19H2,(H,27,28)
InChIKeyVAEMEYSZTPXSLI-UHFFFAOYSA-N
XLogP3.19
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 92583937
(5-cyclohexyl-1H-pyrazol-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 70732469
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 129457690
azepan-1-yl-[5-[1-(benzenesulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 92575414
5-cyclohexyl-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
CID 131914240
(1-ethylpyrazol-3-yl)-[4-[4-(pyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 110082899
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 70735417
azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 110082926
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
1-[4-[4-(2,6-dimethylpiperidine-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 110084449
1-[4-[4-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 124987050
2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24643673

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 92576224) is 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCc2ccccc2C1)N1CCC(c2[nH]ncc2C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is VAEMEYSZTPXSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c32-24(19-29-14-9-20-7-3-4-8-22(20)18-29)30-15-10-21(11-16-30)25-23(17-27-28-25)26(33)31-12-5-1-2-6-13-31/h3-4,7-8,17,21H,1-2,5-6,9-16,18-19H2,(H,27,28).
What are the key properties of 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 449.60 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(azepane-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 92576224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).