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

C23H35N2O4PS — CID 143733319

IUPAC(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(CCCOc3ccc4c(c3)CCN(S3(C)OP3)C4)CC2)CC1
InChIInChI=1S/C23H35N2O4PS/c1-23(10-11-23)28-22(26)24-12-7-18(8-13-24)4-3-15-27-21-6-5-20-17-25(31(2)29-30-31)14-9-19(20)16-21/h5-6,16,18,30H,3-4,7-15,17H2,1-2H3
InChIKeyRUTYJWJBMUYNAB-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.41
Rot. Bonds7

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

(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate (PubChem CID 143733319) has the molecular formula C23H35N2O4PS and a molecular weight of 466.58 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate
PubChem CID143733319
Molecular FormulaC23H35N2O4PS
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(CCCOc3ccc4c(c3)CCN(S3(C)OP3)C4)CC2)CC1
InChIInChI=1S/C23H35N2O4PS/c1-23(10-11-23)28-22(26)24-12-7-18(8-13-24)4-3-15-27-21-6-5-20-17-25(31(2)29-30-31)14-9-19(20)16-21/h5-6,16,18,30H,3-4,7-15,17H2,1-2H3
InChIKeyRUTYJWJBMUYNAB-UHFFFAOYSA-N
XLogP5.41
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate 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

(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
4-[2-[(2-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]ethyl]piperidine-1-carboxylic acid
CID 141217658
N'-amino-N-(methylideneamino)-4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidine-1-carboximidamide
CID 71073135
4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine
CID 59158822
(1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate
CID 70855946
ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 59233990
6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275068
6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275293
6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275297
tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate
CID 159636919
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
2-[6-[2-(1-methylpiperidin-4-yl)ethoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 59079892

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate (CID 143733319) is (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(CCCOc3ccc4c(c3)CCN(S3(C)OP3)C4)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate?
The InChIKey is RUTYJWJBMUYNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N2O4PS/c1-23(10-11-23)28-22(26)24-12-7-18(8-13-24)4-3-15-27-21-6-5-20-17-25(31(2)29-30-31)14-9-19(20)16-21/h5-6,16,18,30H,3-4,7-15,17H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 143733319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).