1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine

C34H46N2O2S — CID 158693140

IUPAC1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine
SMILESO=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CCCc5ccccc54)CC3)C2)cc1)C1CCC1
InChIInChI=1S/C34H46N2O2S/c37-39(38,31-11-5-12-31)32-16-14-30(15-17-32)36-24-26(25-36)23-35-21-18-29(19-22-35)34(28-9-2-3-10-28)20-6-8-27-7-1-4-13-33(27)34/h1,4,7,13-17,26,28-29,31H,2-3,5-6,8-12,18-25H2
InChIKeySWGMVXUZPYKZHF-UHFFFAOYSA-N
MW546.82 g/mol
LogP6.63
Rot. Bonds7

About 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine

1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine (PubChem CID 158693140) has the molecular formula C34H46N2O2S and a molecular weight of 546.82 g/mol. Its IUPAC name is 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine.

Molecular Properties

Compound Name1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine
PubChem CID158693140
Molecular FormulaC34H46N2O2S
Molecular Weight546.82 g/mol
Exact Mass546.33
IUPAC Name1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine
SMILESO=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CCCc5ccccc54)CC3)C2)cc1)C1CCC1
InChIInChI=1S/C34H46N2O2S/c37-39(38,31-11-5-12-31)32-16-14-30(15-17-32)36-24-26(25-36)23-35-21-18-29(19-22-35)34(28-9-2-3-10-28)20-6-8-27-7-1-4-13-33(27)34/h1,4,7,13-17,26,28-29,31H,2-3,5-6,8-12,18-25H2
InChIKeySWGMVXUZPYKZHF-UHFFFAOYSA-N
XLogP6.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-[2-methyl-4-[1-[[1-[4-(1-prop-2-enoylpiperidin-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 142446742
1-[(2S)-1-[4-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-2-ethyl-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea
CID 145397294
1-cyclopentyl-1-[1-[[1-(4-pyridin-4-ylsulfanylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-3,4-dihydro-2H-isoquinoline
CID 166724206
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-[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
2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-5-isocyanopyridine;5-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]-2-isocyanopyridine;2-[3-[[4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidin-1-yl]methyl]azetidin-1-yl]pyrimidine;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-ethylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline;4-cyclopentyl-2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinoline
CID 161081719
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
N-[4-[3-[[4-(4-cyclopentyl-2-ethyl-1,3-dihydroisoquinolin-4-yl)piperidin-1-yl]methyl]azetidin-1-yl]phenoxy]sulfanyl-N,1-dimethylpyrazol-4-amine
CID 166724205
3-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)-1-[3-(4-isocyanophenoxy)propyl]pyrrolidine
CID 159929467
[(1S,2R)-2-[2-methyl-4-[1-[[1-[4-[3-(2-oxobut-3-enyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 159886012
1'-(cyclopropylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine];hydrochloride
CID 54586714
[(1S)-2-[(4S)-2-methyl-4-[1-[[1-[4-[3-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]cyclopentyl] N-methylcarbamate
CID 142446689

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine?
The IUPAC name of 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine (CID 158693140) is 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine.
What is the SMILES notation for 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine?
The canonical SMILES for 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine is O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CCCc5ccccc54)CC3)C2)cc1)C1CCC1.
What is the InChIKey of 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine?
The InChIKey is SWGMVXUZPYKZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O2S/c37-39(38,31-11-5-12-31)32-16-14-30(15-17-32)36-24-26(25-36)23-35-21-18-29(19-22-35)34(28-9-2-3-10-28)20-6-8-27-7-1-4-13-33(27)34/h1,4,7,13-17,26,28-29,31H,2-3,5-6,8-12,18-25H2.
What are the key properties of 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine?
1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine has a molecular weight of 546.82 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-cyclobutylsulfonylphenyl)azetidin-3-yl]methyl]-4-(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)piperidine is sourced from PubChem (CID 158693140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).