2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C18H28N4O — CID 175633446

IUPAC2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)N1CCN(c2ccc3c(c2)CCN(C(=O)CN)C3)CC1
InChIInChI=1S/C18H28N4O/c1-14(2)20-7-9-21(10-8-20)17-4-3-16-13-22(18(23)12-19)6-5-15(16)11-17/h3-4,11,14H,5-10,12-13,19H2,1-2H3
InChIKeyJEIXBLVUEUNCRS-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.06
Rot. Bonds3

About 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 175633446) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID175633446
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(C)N1CCN(c2ccc3c(c2)CCN(C(=O)CN)C3)CC1
InChIInChI=1S/C18H28N4O/c1-14(2)20-7-9-21(10-8-20)17-4-3-16-13-22(18(23)12-19)6-5-15(16)11-17/h3-4,11,14H,5-10,12-13,19H2,1-2H3
InChIKeyJEIXBLVUEUNCRS-UHFFFAOYSA-N
XLogP1.06
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 175633446) is 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(C)N1CCN(c2ccc3c(c2)CCN(C(=O)CN)C3)CC1.
What is the InChIKey of 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is JEIXBLVUEUNCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14(2)20-7-9-21(10-8-20)17-4-3-16-13-22(18(23)12-19)6-5-15(16)11-17/h3-4,11,14H,5-10,12-13,19H2,1-2H3.
What are the key properties of 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 316.45 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[6-(4-propan-2-ylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 175633446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).