N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride

C26H32ClN3O5 — CID 139811935

IUPACN-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(OC2CCN(CCC(=O)N3CCc4cc5c(cc4C3)OCO5)CC2)cc1.Cl
InChIInChI=1S/C26H31N3O5.ClH/c1-18(30)27-21-2-4-22(5-3-21)34-23-7-10-28(11-8-23)12-9-26(31)29-13-6-19-14-24-25(33-17-32-24)15-20(19)16-29;/h2-5,14-15,23H,6-13,16-17H2,1H3,(H,27,30);1H
InChIKeySONFOQMVEITPCN-UHFFFAOYSA-N
MW502.01 g/mol
LogP3.61
Rot. Bonds6

About N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride

N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride (PubChem CID 139811935) has the molecular formula C26H32ClN3O5 and a molecular weight of 502.01 g/mol. Its IUPAC name is N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride
PubChem CID139811935
Molecular FormulaC26H32ClN3O5
Molecular Weight502.01 g/mol
Exact Mass501.20
IUPAC NameN-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(OC2CCN(CCC(=O)N3CCc4cc5c(cc4C3)OCO5)CC2)cc1.Cl
InChIInChI=1S/C26H31N3O5.ClH/c1-18(30)27-21-2-4-22(5-3-21)34-23-7-10-28(11-8-23)12-9-26(31)29-13-6-19-14-24-25(33-17-32-24)15-20(19)16-29;/h2-5,14-15,23H,6-13,16-17H2,1H3,(H,27,30);1H
InChIKeySONFOQMVEITPCN-UHFFFAOYSA-N
XLogP3.61
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride 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 N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride (CID 139811935) is N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(OC2CCN(CCC(=O)N3CCc4cc5c(cc4C3)OCO5)CC2)cc1.Cl.
What is the InChIKey of N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride?
The InChIKey is SONFOQMVEITPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5.ClH/c1-18(30)27-21-2-4-22(5-3-21)34-23-7-10-28(11-8-23)12-9-26(31)29-13-6-19-14-24-25(33-17-32-24)15-20(19)16-29;/h2-5,14-15,23H,6-13,16-17H2,1H3,(H,27,30);1H.
What are the key properties of N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride?
N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride has a molecular weight of 502.01 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride is sourced from PubChem (CID 139811935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).