5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane

C32H40N4O2 — CID 142137229

IUPAC5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane
SMILESCC.N#CCCCCOc1c2c(nc3ccccc13)CN(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C30H34N4O2.C2H6/c31-16-7-2-8-20-36-29-25-11-5-6-12-26(25)32-27-22-34(30(35)28(27)29)19-15-23-13-17-33(18-14-23)21-24-9-3-1-4-10-24;1-2/h1,3-6,9-12,23H,2,7-8,13-15,17-22H2;1-2H3
InChIKeyRNSRBMKUKVZZDG-UHFFFAOYSA-N
MW512.70 g/mol
LogP6.59
Rot. Bonds10

About 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane

5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane (PubChem CID 142137229) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane.

Molecular Properties

Compound Name5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane
PubChem CID142137229
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane
SMILESCC.N#CCCCCOc1c2c(nc3ccccc13)CN(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C30H34N4O2.C2H6/c31-16-7-2-8-20-36-29-25-11-5-6-12-26(25)32-27-22-34(30(35)28(27)29)19-15-23-13-17-33(18-14-23)21-24-9-3-1-4-10-24;1-2/h1,3-6,9-12,23H,2,7-8,13-15,17-22H2;1-2H3
InChIKeyRNSRBMKUKVZZDG-UHFFFAOYSA-N
XLogP6.59
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzylpyrrolidin-3-yl)propanenitrile
CID 83909920
2-[2-(1-benzylpiperidin-4-yl)ethylidene]-9-(methylamino)-3,4-dihydroacridin-1-one
CID 54293634
[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid
CID 54534765
4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane
CID 142036971
4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile
CID 96519503
3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid
CID 70128670
3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856274
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methyl-2-oxo-6-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 162524332
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
5-[(1-benzylpiperidin-4-yl)methoxy]-2-chloro-[1,3]thiazolo[5,4-b]pyridine
CID 131985348
4-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]butanoic acid
CID 91542676

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane?
The IUPAC name of 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane (CID 142137229) is 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane.
What is the SMILES notation for 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane?
The canonical SMILES for 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane is CC.N#CCCCCOc1c2c(nc3ccccc13)CN(CCC1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane?
The InChIKey is RNSRBMKUKVZZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2.C2H6/c31-16-7-2-8-20-36-29-25-11-5-6-12-26(25)32-27-22-34(30(35)28(27)29)19-15-23-13-17-33(18-14-23)21-24-9-3-1-4-10-24;1-2/h1,3-6,9-12,23H,2,7-8,13-15,17-22H2;1-2H3.
What are the key properties of 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane?
5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane has a molecular weight of 512.70 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane is sourced from PubChem (CID 142137229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).