5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C22H24N4O5S — CID 25171833

IUPAC5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@]1(CS(=O)(=O)N2CC=C(C#Cc3cccc4c3CCN(C=O)C4)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H24N4O5S/c1-22(20(28)23-21(29)24-22)14-32(30,31)26-11-7-16(8-12-26)5-6-17-3-2-4-18-13-25(15-27)10-9-19(17)18/h2-4,7,15H,8-14H2,1H3,(H2,23,24,28,29)/t22-/m1/s1
InChIKeyJSIHOWKVLYRREJ-JOCHJYFZSA-N
MW456.52 g/mol
LogP0.11
Rot. Bonds4

About 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 25171833) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID25171833
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@]1(CS(=O)(=O)N2CC=C(C#Cc3cccc4c3CCN(C=O)C4)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H24N4O5S/c1-22(20(28)23-21(29)24-22)14-32(30,31)26-11-7-16(8-12-26)5-6-17-3-2-4-18-13-25(15-27)10-9-19(17)18/h2-4,7,15H,8-14H2,1H3,(H2,23,24,28,29)/t22-/m1/s1
InChIKeyJSIHOWKVLYRREJ-JOCHJYFZSA-N
XLogP0.11
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde 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 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 25171833) is 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is C[C@]1(CS(=O)(=O)N2CC=C(C#Cc3cccc4c3CCN(C=O)C4)CC2)NC(=O)NC1=O.
What is the InChIKey of 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is JSIHOWKVLYRREJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-22(20(28)23-21(29)24-22)14-32(30,31)26-11-7-16(8-12-26)5-6-17-3-2-4-18-13-25(15-27)10-9-19(17)18/h2-4,7,15H,8-14H2,1H3,(H2,23,24,28,29)/t22-/m1/s1.
What are the key properties of 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 456.52 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methylsulfonyl]-3,6-dihydro-2H-pyridin-4-yl]ethynyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 25171833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).