[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid

C32H39N3O3 — CID 54534765

IUPAC[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1c2c(nc3ccccc13)CCC(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C32H39N3O3/c1-32(2,3)35(31(37)38)29-25-11-7-8-12-26(25)33-27-16-15-24(30(36)28(27)29)14-13-22-17-19-34(20-18-22)21-23-9-5-4-6-10-23/h4-12,22,24H,13-21H2,1-3H3,(H,37,38)
InChIKeyYYZYLYQDODCTNC-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.96
Rot. Bonds6

About [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid

[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid (PubChem CID 54534765) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid
PubChem CID54534765
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1c2c(nc3ccccc13)CCC(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C32H39N3O3/c1-32(2,3)35(31(37)38)29-25-11-7-8-12-26(25)33-27-16-15-24(30(36)28(27)29)14-13-22-17-19-34(20-18-22)21-23-9-5-4-6-10-23/h4-12,22,24H,13-21H2,1-3H3,(H,37,38)
InChIKeyYYZYLYQDODCTNC-UHFFFAOYSA-N
XLogP6.96
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-benzylpiperidin-4-yl)ethylidene]-9-(methylamino)-3,4-dihydroacridin-1-one
CID 54293634
N-benzyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzamide
CID 14553502
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid
CID 70128670
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
5-[[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3H-pyrrolo[3,4-b]quinolin-9-yl]oxy]pentanenitrile;ethane
CID 142137229
11-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]-3,4-dihydro-2H-cyclohepta[b]quinolin-1-ol
CID 135800046
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
9-amino-2-[2-(1-benzylpiperidin-4-yl)ethylidene]-8-fluoro-3,4-dihydroacridin-1-one
CID 57064614
N-(1-benzylpiperidin-4-yl)-1-(4-methyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxamide
CID 53027910

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid?
The IUPAC name of [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid (CID 54534765) is [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid?
The canonical SMILES for [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1c2c(nc3ccccc13)CCC(CCC1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid?
The InChIKey is YYZYLYQDODCTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-32(2,3)35(31(37)38)29-25-11-7-8-12-26(25)33-27-16-15-24(30(36)28(27)29)14-13-22-17-19-34(20-18-22)21-23-9-5-4-6-10-23/h4-12,22,24H,13-21H2,1-3H3,(H,37,38).
What are the key properties of [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid?
[2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid has a molecular weight of 513.68 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-benzylpiperidin-4-yl)ethyl]-1-oxo-3,4-dihydro-2H-acridin-9-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 54534765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).