(5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

C22H26N4O6S2 — CID 25171834

IUPAC(5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CC=C(C#Cc3cccc4c3CCN(S(C)(=O)=O)C4)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H26N4O6S2/c1-22(20(27)23-21(28)24-22)15-34(31,32)25-11-8-16(9-12-25)6-7-17-4-3-5-18-14-26(33(2,29)30)13-10-19(17)18/h3-5,8H,9-15H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
InChIKeyLSYNHXQKXLPLNR-JOCHJYFZSA-N
MW506.61 g/mol
LogP-0.08
Rot. Bonds4

About (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione

(5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (PubChem CID 25171834) has the molecular formula C22H26N4O6S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
PubChem CID25171834
Molecular FormulaC22H26N4O6S2
Molecular Weight506.61 g/mol
Exact Mass506.13
IUPAC Name(5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione
SMILESC[C@]1(CS(=O)(=O)N2CC=C(C#Cc3cccc4c3CCN(S(C)(=O)=O)C4)CC2)NC(=O)NC1=O
InChIInChI=1S/C22H26N4O6S2/c1-22(20(27)23-21(28)24-22)15-34(31,32)25-11-8-16(9-12-25)6-7-17-4-3-5-18-14-26(33(2,29)30)13-10-19(17)18/h3-5,8H,9-15H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
InChIKeyLSYNHXQKXLPLNR-JOCHJYFZSA-N
XLogP-0.08
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione (CID 25171834) is (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is C[C@]1(CS(=O)(=O)N2CC=C(C#Cc3cccc4c3CCN(S(C)(=O)=O)C4)CC2)NC(=O)NC1=O.
What is the InChIKey of (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
The InChIKey is LSYNHXQKXLPLNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N4O6S2/c1-22(20(27)23-21(28)24-22)15-34(31,32)25-11-8-16(9-12-25)6-7-17-4-3-5-18-14-26(33(2,29)30)13-10-19(17)18/h3-5,8H,9-15H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1.
What are the key properties of (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione?
(5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione has a molecular weight of 506.61 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[[4-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)ethynyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 25171834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).