butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate

C29H36N2O4 — CID 152590410

IUPACbutyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
SMILESCCCCCC(CC(=O)OCCCC)N1CCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C29H36N2O4/c1-3-5-7-8-25(19-28(32)34-17-6-4-2)31-16-15-24-18-26(13-14-27(24)29(31)33)35-21-23-11-9-22(20-30)10-12-23/h9-14,18,25H,3-8,15-17,19,21H2,1-2H3
InChIKeyYVJFTITZQICCEX-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.82
Rot. Bonds13

About butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate

butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate (PubChem CID 152590410) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate.

Molecular Properties

Compound Namebutyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
PubChem CID152590410
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Namebutyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
SMILESCCCCCC(CC(=O)OCCCC)N1CCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C29H36N2O4/c1-3-5-7-8-25(19-28(32)34-17-6-4-2)31-16-15-24-18-26(13-14-27(24)29(31)33)35-21-23-11-9-22(20-30)10-12-23/h9-14,18,25H,3-8,15-17,19,21H2,1-2H3
InChIKeyYVJFTITZQICCEX-UHFFFAOYSA-N
XLogP5.82
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.82
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-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
CID 69038933
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
CID 69037843
ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 69035867
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10811316
4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide
CID 54381908
tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10763865
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260
6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile
CID 68784945
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid
CID 23377873
(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 69038301
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
CID 15483868
4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzonitrile
CID 61398915

Frequently Asked Questions

What is the IUPAC name of butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate?
The IUPAC name of butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate (CID 152590410) is butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate.
What is the SMILES notation for butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate?
The canonical SMILES for butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate is CCCCCC(CC(=O)OCCCC)N1CCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O.
What is the InChIKey of butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate?
The InChIKey is YVJFTITZQICCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-3-5-7-8-25(19-28(32)34-17-6-4-2)31-16-15-24-18-26(13-14-27(24)29(31)33)35-21-23-11-9-22(20-30)10-12-23/h9-14,18,25H,3-8,15-17,19,21H2,1-2H3.
What are the key properties of butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate?
butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate has a molecular weight of 476.62 g/mol, XLogP of 5.82, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate is sourced from PubChem (CID 152590410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).