1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one

C20H29N3O2 — CID 56819927

IUPAC1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C(C)C)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H29N3O2/c1-15(2)19(20(25)22-12-10-21(11-13-22)16(3)24)23-9-8-17-6-4-5-7-18(17)14-23/h4-7,15,19H,8-14H2,1-3H3
InChIKeyCDQKVXIGUDKHRM-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.76
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one

1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one (PubChem CID 56819927) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
PubChem CID56819927
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
SMILESCC(=O)N1CCN(C(=O)C(C(C)C)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H29N3O2/c1-15(2)19(20(25)22-12-10-21(11-13-22)16(3)24)23-9-8-17-6-4-5-7-18(17)14-23/h4-7,15,19H,8-14H2,1-3H3
InChIKeyCDQKVXIGUDKHRM-UHFFFAOYSA-N
XLogP1.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one with MolForge

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 56821119
(3S)-1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]pyrrolidine-3-carboxamide
CID 95589740
N-(1-cyclopropylethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanamide
CID 47074865
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119929241
4-acetyl-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962830
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087
methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate
CID 146076884
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperidine-4-carboxamide
CID 32719514
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one (CID 56819927) is 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one is CC(=O)N1CCN(C(=O)C(C(C)C)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The InChIKey is CDQKVXIGUDKHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(2)19(20(25)22-12-10-21(11-13-22)16(3)24)23-9-8-17-6-4-5-7-18(17)14-23/h4-7,15,19H,8-14H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one has a molecular weight of 343.47 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 56819927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).