[4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane

C31H39NO3 — CID 160578118

IUPAC[4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane
SMILESC.CC(C)CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)C2CCCC2)cc1
InChIInChI=1S/C30H35NO3.CH4/c1-21(2)7-14-28(29(32)18-23-10-13-27-19-31-16-15-26(27)17-23)24-11-8-22(9-12-24)20-34-30(33)25-5-3-4-6-25;/h8-13,15-17,19,21,25,28H,3-7,14,18,20H2,1-2H3;1H4
InChIKeyRBKMIMLXUFHDAI-UHFFFAOYSA-N
MW473.66 g/mol
LogP7.44
Rot. Bonds10

About [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane

[4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane (PubChem CID 160578118) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane.

Molecular Properties

Compound Name[4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane
PubChem CID160578118
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name[4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane
SMILESC.CC(C)CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)C2CCCC2)cc1
InChIInChI=1S/C30H35NO3.CH4/c1-21(2)7-14-28(29(32)18-23-10-13-27-19-31-16-15-26(27)17-23)24-11-8-22(9-12-24)20-34-30(33)25-5-3-4-6-25;/h8-13,15-17,19,21,25,28H,3-7,14,18,20H2,1-2H3;1H4
InChIKeyRBKMIMLXUFHDAI-UHFFFAOYSA-N
XLogP7.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane with MolForge

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Related Compounds

5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
CID 146602977
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one
CID 158476291
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251
[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl] butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl butanoate;[4-(1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl)phenyl]methyl cyclopentanecarboxylate
CID 157450684
4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane
CID 158727425
2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
CID 167544867
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
CID 159006594
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504
ethyl 2-isoquinolin-6-ylacetate
CID 53408596

Frequently Asked Questions

What is the IUPAC name of [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane?
The IUPAC name of [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane (CID 160578118) is [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane.
What is the SMILES notation for [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane?
The canonical SMILES for [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane is C.CC(C)CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)C2CCCC2)cc1.
What is the InChIKey of [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane?
The InChIKey is RBKMIMLXUFHDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3.CH4/c1-21(2)7-14-28(29(32)18-23-10-13-27-19-31-16-15-26(27)17-23)24-11-8-22(9-12-24)20-34-30(33)25-5-3-4-6-25;/h8-13,15-17,19,21,25,28H,3-7,14,18,20H2,1-2H3;1H4.
What are the key properties of [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane?
[4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane has a molecular weight of 473.66 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane is sourced from PubChem (CID 160578118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).