propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate

C22H32N2O4S — CID 45274528

IUPACpropan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C/C=C/c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C22H32N2O4S/c1-17(2)28-22(25)23-12-9-18(10-13-23)5-4-6-19-7-8-21-16-24(29(3,26)27)14-11-20(21)15-19/h4,6-8,15,17-18H,5,9-14,16H2,1-3H3/b6-4+
InChIKeyFQSFBNZYMBJOEN-GQCTYLIASA-N
MW420.58 g/mol
LogP3.66
Rot. Bonds5

About propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate

propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate (PubChem CID 45274528) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate
PubChem CID45274528
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Namepropan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(C/C=C/c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C22H32N2O4S/c1-17(2)28-22(25)23-12-9-18(10-13-23)5-4-6-19-7-8-21-16-24(29(3,26)27)14-11-20(21)15-19/h4,6-8,15,17-18H,5,9-14,16H2,1-3H3/b6-4+
InChIKeyFQSFBNZYMBJOEN-GQCTYLIASA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10030020, Example 161
CID 132114731
US10030020, Example 146
CID 132114737
Ethyl 7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 24901533
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 45274725
propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158704
(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158872
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 122530010
1,1,1-trifluoropropan-2-yl 1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131975
1,1,1-trifluoropropan-2-yl 2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131986
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132132924
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(methylsulfonimidoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132132926
1,1,1-Trifluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 132154942

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate (CID 45274528) is propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(C/C=C/c2ccc3c(c2)CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate?
The InChIKey is FQSFBNZYMBJOEN-GQCTYLIASA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-17(2)28-22(25)23-12-9-18(10-13-23)5-4-6-19-7-8-21-16-24(29(3,26)27)14-11-20(21)15-19/h4,6-8,15,17-18H,5,9-14,16H2,1-3H3/b6-4+.
What are the key properties of propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate?
propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 45274528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).