1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C21H31N3O2 — CID 71838177

IUPAC1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCCCN1CCN(C(=O)C2c3ccccc3CCN2C(=O)CC)CC1
InChIInChI=1S/C21H31N3O2/c1-3-5-11-22-13-15-23(16-14-22)21(26)20-18-9-7-6-8-17(18)10-12-24(20)19(25)4-2/h6-9,20H,3-5,10-16H2,1-2H3
InChIKeyGAFVCHJUZJHCJW-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.47
Rot. Bonds5

About 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 71838177) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID71838177
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCCCCN1CCN(C(=O)C2c3ccccc3CCN2C(=O)CC)CC1
InChIInChI=1S/C21H31N3O2/c1-3-5-11-22-13-15-23(16-14-22)21(26)20-18-9-7-6-8-17(18)10-12-24(20)19(25)4-2/h6-9,20H,3-5,10-16H2,1-2H3
InChIKeyGAFVCHJUZJHCJW-UHFFFAOYSA-N
XLogP2.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95101735
cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
CID 70518138
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124
(4-propylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260455
2-nonyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212023
2-acetyl-N,N-diethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014905
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68711501
1-pentyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 21135993
1-(4-butylpiperazin-1-yl)-3,3-diphenylpropan-1-one
CID 20795205

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 71838177) is 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CCCCN1CCN(C(=O)C2c3ccccc3CCN2C(=O)CC)CC1.
What is the InChIKey of 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is GAFVCHJUZJHCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-5-11-22-13-15-23(16-14-22)21(26)20-18-9-7-6-8-17(18)10-12-24(20)19(25)4-2/h6-9,20H,3-5,10-16H2,1-2H3.
What are the key properties of 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 357.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 71838177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).