2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide

C24H31N5O4S — CID 168939991

IUPAC2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2nccc3ccccc23)CC1)S(C)(=O)=O
InChIInChI=1S/C24H31N5O4S/c1-4-12-25-22(30)16-27-23(31)17-29(34(3,32)33)20-10-14-28(15-11-20)18(2)24-21-8-6-5-7-19(21)9-13-26-24/h1,5-9,13,18,20H,10-12,14-17H2,2-3H3,(H,25,30)(H,27,31)
InChIKeyKZMSWZSWATWMGC-UHFFFAOYSA-N
MW485.61 g/mol
LogP0.89
Rot. Bonds9

About 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide

2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide (PubChem CID 168939991) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
PubChem CID168939991
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2nccc3ccccc23)CC1)S(C)(=O)=O
InChIInChI=1S/C24H31N5O4S/c1-4-12-25-22(30)16-27-23(31)17-29(34(3,32)33)20-10-14-28(15-11-20)18(2)24-21-8-6-5-7-19(21)9-13-26-24/h1,5-9,13,18,20H,10-12,14-17H2,2-3H3,(H,25,30)(H,27,31)
InChIKeyKZMSWZSWATWMGC-UHFFFAOYSA-N
XLogP0.89
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide (CID 168939991) is 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNC(=O)CN(C1CCN(C(C)c2nccc3ccccc23)CC1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide?
The InChIKey is KZMSWZSWATWMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-4-12-25-22(30)16-27-23(31)17-29(34(3,32)33)20-10-14-28(15-11-20)18(2)24-21-8-6-5-7-19(21)9-13-26-24/h1,5-9,13,18,20H,10-12,14-17H2,2-3H3,(H,25,30)(H,27,31).
What are the key properties of 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide?
2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide has a molecular weight of 485.61 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(1-isoquinolin-1-ylethyl)piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 168939991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).