[5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone

C32H36N2O3 — CID 142029139

IUPAC[5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1=Cc2c(OCCCN3CCC(c4ccc5ccccc5c4)CC3)cccc2OC1)N1CCCC1
InChIInChI=1S/C32H36N2O3/c35-32(34-16-3-4-17-34)28-22-29-30(9-5-10-31(29)37-23-28)36-20-6-15-33-18-13-25(14-19-33)27-12-11-24-7-1-2-8-26(24)21-27/h1-2,5,7-12,21-22,25H,3-4,6,13-20,23H2
InChIKeyUTVRFJJAJKGADX-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.89
Rot. Bonds7

About [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone

[5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 142029139) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID142029139
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name[5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1=Cc2c(OCCCN3CCC(c4ccc5ccccc5c4)CC3)cccc2OC1)N1CCCC1
InChIInChI=1S/C32H36N2O3/c35-32(34-16-3-4-17-34)28-22-29-30(9-5-10-31(29)37-23-28)36-20-6-15-33-18-13-25(14-19-33)27-12-11-24-7-1-2-8-26(24)21-27/h1-2,5,7-12,21-22,25H,3-4,6,13-20,23H2
InChIKeyUTVRFJJAJKGADX-UHFFFAOYSA-N
XLogP5.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825746
N,N-dimethyl-4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzothiophene-2-carboxamide
CID 142029182
[8-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 22729275
acetylene;(E)-N,N-diethyl-1-[4-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-yl]but-1-en-1-amine
CID 142029193
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825703
[4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 22729278
azepan-1-yl-[1-(2H-chromene-3-carbonyl)piperidin-4-yl]methanone
CID 17475798
ethyl 1-(3-naphthalen-2-yloxypropyl)piperidine-4-carboxylate
CID 6459062
3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde
CID 166701436
(3-naphthalen-2-ylpyrrolidin-1-yl)-phenylmethanone
CID 140969221

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone (CID 142029139) is [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone is O=C(C1=Cc2c(OCCCN3CCC(c4ccc5ccccc5c4)CC3)cccc2OC1)N1CCCC1.
What is the InChIKey of [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UTVRFJJAJKGADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c35-32(34-16-3-4-17-34)28-22-29-30(9-5-10-31(29)37-23-28)36-20-6-15-33-18-13-25(14-19-33)27-12-11-24-7-1-2-8-26(24)21-27/h1-2,5,7-12,21-22,25H,3-4,6,13-20,23H2.
What are the key properties of [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
[5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 496.65 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 142029139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).