N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H35N3O2S — CID 22549370

IUPACN-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)NCCN2CCCCC2C)C1c1cccs1
InChIInChI=1S/C26H35N3O2S/c1-18(2)17-29-24(22-12-8-16-32-22)23(20-10-4-5-11-21(20)26(29)31)25(30)27-13-15-28-14-7-6-9-19(28)3/h4-5,8,10-12,16,18-19,23-24H,6-7,9,13-15,17H2,1-3H3,(H,27,30)
InChIKeyIXLVEQSAEAXYGF-UHFFFAOYSA-N
MW453.65 g/mol
LogP4.68
Rot. Bonds7

About N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22549370) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22549370
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)NCCN2CCCCC2C)C1c1cccs1
InChIInChI=1S/C26H35N3O2S/c1-18(2)17-29-24(22-12-8-16-32-22)23(20-10-4-5-11-21(20)26(29)31)25(30)27-13-15-28-14-7-6-9-19(28)3/h4-5,8,10-12,16,18-19,23-24H,6-7,9,13-15,17H2,1-3H3,(H,27,30)
InChIKeyIXLVEQSAEAXYGF-UHFFFAOYSA-N
XLogP4.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide 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-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 22549370) is N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCN2CCCCC2C)C1c1cccs1.
What is the InChIKey of N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IXLVEQSAEAXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-18(2)17-29-24(22-12-8-16-32-22)23(20-10-4-5-11-21(20)26(29)31)25(30)27-13-15-28-14-7-6-9-19(28)3/h4-5,8,10-12,16,18-19,23-24H,6-7,9,13-15,17H2,1-3H3,(H,27,30).
What are the key properties of N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 453.65 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22549370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).