2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride

C22H30ClN3O2 — CID 119261136

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C22H29N3O2.ClH/c1-16(26)25-13-8-18-4-2-3-5-20(18)21(25)14-22(27)24-11-9-19(10-12-24)23-15-17-6-7-17;/h2-5,8,13,17,19,21,23H,6-7,9-12,14-15H2,1H3;1H
InChIKeyPDKZUYIMOYYIKG-UHFFFAOYSA-N
MW403.95 g/mol
LogP3.36
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119261136) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119261136
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(NCC2CC2)CC1.Cl
InChIInChI=1S/C22H29N3O2.ClH/c1-16(26)25-13-8-18-4-2-3-5-20(18)21(25)14-22(27)24-11-9-19(10-12-24)23-15-17-6-7-17;/h2-5,8,13,17,19,21,23H,6-7,9-12,14-15H2,1H3;1H
InChIKeyPDKZUYIMOYYIKG-UHFFFAOYSA-N
XLogP3.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251077
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17463588
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
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CID 18149429
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 43054540
N-[[1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]piperidin-2-yl]methyl]-3-aminopropanamide;hydrochloride
CID 120578610
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone;hydrochloride
CID 119624456
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 43059269
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride (CID 119261136) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCC(NCC2CC2)CC1.Cl.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is PDKZUYIMOYYIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.ClH/c1-16(26)25-13-8-18-4-2-3-5-20(18)21(25)14-22(27)24-11-9-19(10-12-24)23-15-17-6-7-17;/h2-5,8,13,17,19,21,23H,6-7,9-12,14-15H2,1H3;1H.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119261136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).