2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide

C24H36N4O3 — CID 75386848

IUPAC2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCC(N(C)CC(=O)NC(C)C)CC1
InChIInChI=1S/C24H36N4O3/c1-17(2)25-23(30)16-26(4)20-10-12-27(13-11-20)24(31)15-22-21-8-6-5-7-19(21)9-14-28(22)18(3)29/h5-8,17,20,22H,9-16H2,1-4H3,(H,25,30)
InChIKeyVHEHCBANRLLRRF-UHFFFAOYSA-N
MW428.58 g/mol
LogP1.97
Rot. Bonds6

About 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide

2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide (PubChem CID 75386848) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide
PubChem CID75386848
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCC(N(C)CC(=O)NC(C)C)CC1
InChIInChI=1S/C24H36N4O3/c1-17(2)25-23(30)16-26(4)20-10-12-27(13-11-20)24(31)15-22-21-8-6-5-7-19(21)9-14-28(22)18(3)29/h5-8,17,20,22H,9-16H2,1-4H3,(H,25,30)
InChIKeyVHEHCBANRLLRRF-UHFFFAOYSA-N
XLogP1.97
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide (CID 75386848) is 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide is CC(=O)N1CCc2ccccc2C1CC(=O)N1CCC(N(C)CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide?
The InChIKey is VHEHCBANRLLRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-17(2)25-23(30)16-26(4)20-10-12-27(13-11-20)24(31)15-22-21-8-6-5-7-19(21)9-14-28(22)18(3)29/h5-8,17,20,22H,9-16H2,1-4H3,(H,25,30).
What are the key properties of 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide?
2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide has a molecular weight of 428.58 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperidin-4-yl]-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 75386848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).