(1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate

C26H38N2O4S3 — CID 59158842

IUPAC(1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(CCCC3(c4ccc5c(c4)CCN(S(C)(=O)=O)C5)SCCS3)CC2)CC1
InChIInChI=1S/C26H38N2O4S3/c1-25(11-12-25)32-24(29)27-13-7-20(8-14-27)4-3-10-26(33-16-17-34-26)23-6-5-22-19-28(35(2,30)31)15-9-21(22)18-23/h5-6,18,20H,3-4,7-17,19H2,1-2H3
InChIKeyGLRKNHRCFIHYKQ-UHFFFAOYSA-N
MW538.80 g/mol
LogP5.21
Rot. Bonds7

About (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 59158842) has the molecular formula C26H38N2O4S3 and a molecular weight of 538.80 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate
PubChem CID59158842
Molecular FormulaC26H38N2O4S3
Molecular Weight538.80 g/mol
Exact Mass538.20
IUPAC Name(1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(CCCC3(c4ccc5c(c4)CCN(S(C)(=O)=O)C5)SCCS3)CC2)CC1
InChIInChI=1S/C26H38N2O4S3/c1-25(11-12-25)32-24(29)27-13-7-20(8-14-27)4-3-10-26(33-16-17-34-26)23-6-5-22-19-28(35(2,30)31)15-9-21(22)18-23/h5-6,18,20H,3-4,7-17,19H2,1-2H3
InChIKeyGLRKNHRCFIHYKQ-UHFFFAOYSA-N
XLogP5.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]butyl]piperidine-1-carboxylate
CID 45275812
(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate
CID 143733319
propan-2-yl 4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxymethyl]piperidine-1-carboxylate
CID 59158739
4-[4-hydroxyimino-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 87490331
4-[2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]ethyl]piperidine-1-carboxylic acid
CID 141217664
N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide
CID 71073135
propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate
CID 45274528
4-(1-tert-butylpiperidin-4-yl)-N-methoxy-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butan-1-imine
CID 87669968
6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275068
6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275297
4-[[3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141217676
4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 141217658

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate (CID 59158842) is (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(CCCC3(c4ccc5c(c4)CCN(S(C)(=O)=O)C5)SCCS3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate?
The InChIKey is GLRKNHRCFIHYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4S3/c1-25(11-12-25)32-24(29)27-13-7-20(8-14-27)4-3-10-26(33-16-17-34-26)23-6-5-22-19-28(35(2,30)31)15-9-21(22)18-23/h5-6,18,20H,3-4,7-17,19H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 538.80 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[3-[2-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-dithiolan-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59158842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).