6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C26H30N4O3S — CID 59158745

IUPAC6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1cnc(-c2ccc(N3CCC(Oc4ccc5c(c4)CCN(S(C)(=O)=O)C5)C3)cc2)nc1
InChIInChI=1S/C26H30N4O3S/c1-3-19-15-27-26(28-16-19)20-4-7-23(8-5-20)29-12-11-25(18-29)33-24-9-6-22-17-30(34(2,31)32)13-10-21(22)14-24/h4-9,14-16,25H,3,10-13,17-18H2,1-2H3
InChIKeyZCLGNAZQRBJNLF-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.68
Rot. Bonds6

About 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 59158745) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID59158745
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCc1cnc(-c2ccc(N3CCC(Oc4ccc5c(c4)CCN(S(C)(=O)=O)C5)C3)cc2)nc1
InChIInChI=1S/C26H30N4O3S/c1-3-19-15-27-26(28-16-19)20-4-7-23(8-5-20)29-12-11-25(18-29)33-24-9-6-22-17-30(34(2,31)32)13-10-21(22)14-24/h4-9,14-16,25H,3,10-13,17-18H2,1-2H3
InChIKeyZCLGNAZQRBJNLF-UHFFFAOYSA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

6-[3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline;3-[4-(5-ethylpyrimidin-2-yl)-3-fluorophenyl]propyl methanesulfonate
CID 159364183
6-[3-[3-(5-ethylpyrimidin-2-yl)oxyphenyl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 59158959
6-[3-[1-(2-methoxypyrimidin-5-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275297
4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine
CID 59158822
4-[[6-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]-3-pyridinyl]methyl]morpholine
CID 45275406
5-[2-[4-(5-bromopyrimidin-2-yl)phenyl]ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole
CID 59158714
(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl) trifluoromethanesulfonate
CID 59158901
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
6-[3-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275068
2-methylsulfonyl-6-[3-(4-pyrimidin-5-yloxyphenyl)propoxy]-3,4-dihydro-1H-isoquinoline
CID 68540639
6-[3-(5-bromo-2-pyridinyl)propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 59158848
6-[3-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]propoxy]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 45275293

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 59158745) is 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is CCc1cnc(-c2ccc(N3CCC(Oc4ccc5c(c4)CCN(S(C)(=O)=O)C5)C3)cc2)nc1.
What is the InChIKey of 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZCLGNAZQRBJNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-3-19-15-27-26(28-16-19)20-4-7-23(8-5-20)29-12-11-25(18-29)33-24-9-6-22-17-30(34(2,31)32)13-10-21(22)14-24/h4-9,14-16,25H,3,10-13,17-18H2,1-2H3.
What are the key properties of 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 478.62 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(5-ethylpyrimidin-2-yl)phenyl]pyrrolidin-3-yl]oxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 59158745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).