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

C26H33N5O — CID 147256391

IUPAC2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)C4CCNCC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C26H33N5O/c1-30-25(18-31-11-3-2-4-12-31)24(17-29-30)20-5-6-21-16-28-23(14-22(21)13-20)15-26(32)19-7-9-27-10-8-19/h5-6,13-14,16-17,19,27H,2-4,7-12,15,18H2,1H3
InChIKeyCNRXFYAYCQPHFS-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.73
Rot. Bonds6

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

2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone (PubChem CID 147256391) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone.

Molecular Properties

Compound Name2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone
PubChem CID147256391
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)C4CCNCC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C26H33N5O/c1-30-25(18-31-11-3-2-4-12-31)24(17-29-30)20-5-6-21-16-28-23(14-22(21)13-20)15-26(32)19-7-9-27-10-8-19/h5-6,13-14,16-17,19,27H,2-4,7-12,15,18H2,1H3
InChIKeyCNRXFYAYCQPHFS-UHFFFAOYSA-N
XLogP3.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone with MolForge

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Related Compounds

3-{5-Oxo-3-[1-(Piperidin-4-Yl)-1h-Pyrazol-4-Yl]-5h-Benzo[4,5]cyclohepta[1,2-B]pyridin-7-Yl}-N-(Pyridin-2-Ylmethyl)propanamide
CID 49837887
(8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl) (piperazin-1-yl)methanone
CID 118660879
2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 3415782
14-[2-(Dimethylamino)ethyl]-10-(2-pyridin-2-ylethylamino)-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 71569047
1'-(Isoquinoline-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967824
1'-(Isoquinoline-7-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967825
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-pyridin-2-yl-7,8-dihydro-6H-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393288
N-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-3-carboxamide
CID 132055595
2-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 71601636
14-[2-(Dimethylamino)ethyl]-10-(2-piperidin-1-ylethylamino)-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 10526074
14-[2-(Dimethylamino)ethyl]-10-(2-piperazin-1-ylethylamino)-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one
CID 10598178
3-[2-oxo-5-(1-piperidin-1-ium-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 72200401

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone?
The IUPAC name of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone (CID 147256391) is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone.
What is the SMILES notation for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone?
The canonical SMILES for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone is Cn1ncc(-c2ccc3cnc(CC(=O)C4CCNCC4)cc3c2)c1CN1CCCCC1.
What is the InChIKey of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone?
The InChIKey is CNRXFYAYCQPHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O/c1-30-25(18-31-11-3-2-4-12-31)24(17-29-30)20-5-6-21-16-28-23(14-22(21)13-20)15-26(32)19-7-9-27-10-8-19/h5-6,13-14,16-17,19,27H,2-4,7-12,15,18H2,1H3.
What are the key properties of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone?
2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone has a molecular weight of 431.58 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone is sourced from PubChem (CID 147256391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).