2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C30H35ClN4O3 — CID 110079727

IUPAC2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCn1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCc4ccccc4C3)CC2)c(C)n1
InChIInChI=1S/C30H35ClN4O3/c1-3-35-20-27(22(2)32-35)29(37)33-15-12-30(13-16-33,21-38-26-10-6-9-25(31)17-26)18-28(36)34-14-11-23-7-4-5-8-24(23)19-34/h4-10,17,20H,3,11-16,18-19,21H2,1-2H3
InChIKeyQBNONHDJNHQMNQ-UHFFFAOYSA-N
MW535.09 g/mol
LogP5.14
Rot. Bonds7

About 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 110079727) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID110079727
Molecular FormulaC30H35ClN4O3
Molecular Weight535.09 g/mol
Exact Mass534.24
IUPAC Name2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCn1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCc4ccccc4C3)CC2)c(C)n1
InChIInChI=1S/C30H35ClN4O3/c1-3-35-20-27(22(2)32-35)29(37)33-15-12-30(13-16-33,21-38-26-10-6-9-25(31)17-26)18-28(36)34-14-11-23-7-4-5-8-24(23)19-34/h4-10,17,20H,3,11-16,18-19,21H2,1-2H3
InChIKeyQBNONHDJNHQMNQ-UHFFFAOYSA-N
XLogP5.14
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.09
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078054
2-[4-[(3-chlorophenoxy)methyl]-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079731
2-[4-[(3-chlorophenoxy)methyl]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079724
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079736
N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-methylacetamide
CID 110079054
2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079815
2-[4-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079910
2-[1-(3-chlorobenzoyl)-4-[(3-chlorophenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079907
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110079782
2-[4-[(3-chlorophenoxy)methyl]-1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079915
2-[4-[(3-chlorophenoxy)methyl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetamide
CID 110079884
2-[4-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110079935

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 110079727) is 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCn1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCc4ccccc4C3)CC2)c(C)n1.
What is the InChIKey of 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is QBNONHDJNHQMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-3-35-20-27(22(2)32-35)29(37)33-15-12-30(13-16-33,21-38-26-10-6-9-25(31)17-26)18-28(36)34-14-11-23-7-4-5-8-24(23)19-34/h4-10,17,20H,3,11-16,18-19,21H2,1-2H3.
What are the key properties of 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 535.09 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 110079727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).