1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C30H40FN5O — CID 146725097

IUPAC1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1
InChIInChI=1S/C30H40FN5O/c1-22(2)20-36-13-9-30(31,10-14-36)29(37)17-26-16-25-15-23(7-8-24(25)18-32-26)27-19-33-34(3)28(27)21-35-11-5-4-6-12-35/h7-8,15-16,18-19,22H,4-6,9-14,17,20-21H2,1-3H3
InChIKeyRGFBOWPUVZZNCJ-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.19
Rot. Bonds8

About 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 146725097) has the molecular formula C30H40FN5O and a molecular weight of 505.68 g/mol. Its IUPAC name is 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID146725097
Molecular FormulaC30H40FN5O
Molecular Weight505.68 g/mol
Exact Mass505.32
IUPAC Name1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1
InChIInChI=1S/C30H40FN5O/c1-22(2)20-36-13-9-30(31,10-14-36)29(37)17-26-16-25-15-23(7-8-24(25)18-32-26)27-19-33-34(3)28(27)21-35-11-5-4-6-12-35/h7-8,15-16,18-19,22H,4-6,9-14,17,20-21H2,1-3H3
InChIKeyRGFBOWPUVZZNCJ-UHFFFAOYSA-N
XLogP5.19
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 155516901
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917
US11597728, Example 100
CID 168058531
1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134229125
US10696655, Example 88
CID 132169422
US11479551, Example 4-222
CID 166176056
N-(5-isoquinolinylmethyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
CID 70735280
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(2-methylpyrazol-3-yl)ethanone
CID 155566286
1-[4-[[6-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone
CID 168925304
1-[[6-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid
CID 168925783
(4-Methylpiperidin-1-yl)-[1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazol-3-yl]methanone
CID 139235109
3,4-dihydro-1H-isoquinolin-2-yl-[6-fluoro-2-(1-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46985566

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 146725097) is 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is CC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1.
What is the InChIKey of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is RGFBOWPUVZZNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O/c1-22(2)20-36-13-9-30(31,10-14-36)29(37)17-26-16-25-15-23(7-8-24(25)18-32-26)27-19-33-34(3)28(27)21-35-11-5-4-6-12-35/h7-8,15-16,18-19,22H,4-6,9-14,17,20-21H2,1-3H3.
What are the key properties of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 505.68 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 146725097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).