[1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C30H31N3O4 — CID 129296060

IUPAC[1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=Cc1ccc2c(c1)CCN(CCN1CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC1)C2=O
InChIInChI=1S/C30H31N3O4/c34-21-22-10-11-27-24(20-22)12-17-33(29(27)35)19-18-32-15-13-25(14-16-32)37-30(36)31-28-9-5-4-8-26(28)23-6-2-1-3-7-23/h1-11,20-21,25H,12-19H2,(H,31,36)
InChIKeyHEAOAFSLXVKJCT-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.88
Rot. Bonds7

About [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 129296060) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID129296060
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name[1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=Cc1ccc2c(c1)CCN(CCN1CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC1)C2=O
InChIInChI=1S/C30H31N3O4/c34-21-22-10-11-27-24(20-22)12-17-33(29(27)35)19-18-32-15-13-25(14-16-32)37-30(36)31-28-9-5-4-8-26(28)23-6-2-1-3-7-23/h1-11,20-21,25H,12-19H2,(H,31,36)
InChIKeyHEAOAFSLXVKJCT-UHFFFAOYSA-N
XLogP4.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87210667
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
[1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 129296232
[1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 129296238
[1-(2-oxoethyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 89290632
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
[1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 70947271

Frequently Asked Questions

What is the IUPAC name of [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 129296060) is [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=Cc1ccc2c(c1)CCN(CCN1CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC1)C2=O.
What is the InChIKey of [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is HEAOAFSLXVKJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c34-21-22-10-11-27-24(20-22)12-17-33(29(27)35)19-18-32-15-13-25(14-16-32)37-30(36)31-28-9-5-4-8-26(28)23-6-2-1-3-7-23/h1-11,20-21,25H,12-19H2,(H,31,36).
What are the key properties of [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 497.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(6-formyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 129296060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).