4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline

C39H45N3O2S — CID 166724009

IUPAC4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline
SMILESCCN1Cc2ccccc2C(C2CCCC2)(C2CCN(Cc3ccccc3Oc3ccc(S(=O)c4ccncc4)cc3)CC2)C1
InChIInChI=1S/C39H45N3O2S/c1-2-41-27-30-9-3-7-13-37(30)39(29-41,32-11-5-6-12-32)33-21-25-42(26-22-33)28-31-10-4-8-14-38(31)44-34-15-17-35(18-16-34)45(43)36-19-23-40-24-20-36/h3-4,7-10,13-20,23-24,32-33H,2,5-6,11-12,21-22,25-29H2,1H3
InChIKeyLUGOHCNGEOXWIT-UHFFFAOYSA-N
MW619.88 g/mol
LogP8.22
Rot. Bonds9

About 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline

4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline (PubChem CID 166724009) has the molecular formula C39H45N3O2S and a molecular weight of 619.88 g/mol. Its IUPAC name is 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline
PubChem CID166724009
Molecular FormulaC39H45N3O2S
Molecular Weight619.88 g/mol
Exact Mass619.32
IUPAC Name4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline
SMILESCCN1Cc2ccccc2C(C2CCCC2)(C2CCN(Cc3ccccc3Oc3ccc(S(=O)c4ccncc4)cc3)CC2)C1
InChIInChI=1S/C39H45N3O2S/c1-2-41-27-30-9-3-7-13-37(30)39(29-41,32-11-5-6-12-32)33-21-25-42(26-22-33)28-31-10-4-8-14-38(31)44-34-15-17-35(18-16-34)45(43)36-19-23-40-24-20-36/h3-4,7-10,13-20,23-24,32-33H,2,5-6,11-12,21-22,25-29H2,1H3
InChIKeyLUGOHCNGEOXWIT-UHFFFAOYSA-N
XLogP8.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-4-cyclopentyl-2-ethyl-1,3-dihydroisoquinoline;bis[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;4-cyclopentyl-2-ethyl-4-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-(4-fluorophenyl)sulfonylpyridine;methane
CID 160633636
methyl 4-(1-benzylpiperidin-4-yl)-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
CID 145397379
N-[(1S,2R)-2-(4-cyclohexyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)cyclopentyl]acetamide
CID 159682516
4-[2-[4-cyclopentyl-4-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-2-yl]ethyl]morpholine
CID 166724235
4-cyclopentyl-4-[1-[[1-(4-cyclopropylsulfanylphenyl)azetidin-3-yl]methyl]-2-methylpiperidin-4-yl]-2-ethyl-1,3-dihydroisoquinoline
CID 145397388
methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
CID 145397436
[(1S)-2-[2-methyl-4-[1-[[1-[4-[methyl(pyridin-4-yl)amino]sulfanyloxyphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 166724190
1-[1'-[(2-methoxyphenyl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 58089626
4-[3-[4-[2-methyl-4-(1-methylpiperidin-2-yl)-1,3-dihydroisoquinolin-4-yl]piperidin-1-yl]propoxy]benzonitrile
CID 166724079
1-[[2-[4-(1-methoxyethyl)phenoxy]phenyl]methyl]-4-methylpiperazine
CID 56720123
4-[[2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine
CID 167786530
1-[(4-bromo-2-phenoxyphenyl)methyl]-N-methylpiperidin-4-amine
CID 170453704

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline?
The IUPAC name of 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline (CID 166724009) is 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline.
What is the SMILES notation for 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline?
The canonical SMILES for 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline is CCN1Cc2ccccc2C(C2CCCC2)(C2CCN(Cc3ccccc3Oc3ccc(S(=O)c4ccncc4)cc3)CC2)C1.
What is the InChIKey of 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline?
The InChIKey is LUGOHCNGEOXWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O2S/c1-2-41-27-30-9-3-7-13-37(30)39(29-41,32-11-5-6-12-32)33-21-25-42(26-22-33)28-31-10-4-8-14-38(31)44-34-15-17-35(18-16-34)45(43)36-19-23-40-24-20-36/h3-4,7-10,13-20,23-24,32-33H,2,5-6,11-12,21-22,25-29H2,1H3.
What are the key properties of 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline?
4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline has a molecular weight of 619.88 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-ethyl-4-[1-[[2-(4-pyridin-4-ylsulfinylphenoxy)phenyl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline is sourced from PubChem (CID 166724009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).