2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C29H33N3O4S2 — CID 46273492

IUPAC2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1cccs1
InChIInChI=1S/C29H33N3O4S2/c1-20(2)19-32-27(25-11-8-18-37-25)26(23-9-4-5-10-24(23)29(32)34)28(33)30-21-12-14-22(15-13-21)38(35,36)31-16-6-3-7-17-31/h4-5,8-15,18,20,26-27H,3,6-7,16-17,19H2,1-2H3,(H,30,33)
InChIKeyMELGCIAKYILOEW-UHFFFAOYSA-N
MW551.73 g/mol
LogP5.50
Rot. Bonds7

About 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46273492) has the molecular formula C29H33N3O4S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46273492
Molecular FormulaC29H33N3O4S2
Molecular Weight551.73 g/mol
Exact Mass551.19
IUPAC Name2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1cccs1
InChIInChI=1S/C29H33N3O4S2/c1-20(2)19-32-27(25-11-8-18-37-25)26(23-9-4-5-10-24(23)29(32)34)28(33)30-21-12-14-22(15-13-21)38(35,36)31-16-6-3-7-17-31/h4-5,8-15,18,20,26-27H,3,6-7,16-17,19H2,1-2H3,(H,30,33)
InChIKeyMELGCIAKYILOEW-UHFFFAOYSA-N
XLogP5.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-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

Related Compounds

(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
(3R,4S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98224636
(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701141
(3S,4S)-N-[(1R,2R)-2-methylcyclohexyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419456
(3S,4R)-N-(4-hydroxycyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938411
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549373
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549271
ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 22549255
N-[(4-ethylphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67369121
ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate
CID 100891795
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 124834514
(2R)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8516869

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 46273492) is 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2C(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1c1cccs1.
What is the InChIKey of 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MELGCIAKYILOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S2/c1-20(2)19-32-27(25-11-8-18-37-25)26(23-9-4-5-10-24(23)29(32)34)28(33)30-21-12-14-22(15-13-21)38(35,36)31-16-6-3-7-17-31/h4-5,8-15,18,20,26-27H,3,6-7,16-17,19H2,1-2H3,(H,30,33).
What are the key properties of 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 551.73 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46273492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).