(3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate

C25H27NO3 — CID 90799778

IUPAC(3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate
SMILESCC1(OC(=O)C2CCCCC2)Cc2ccccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C25H27NO3/c1-25(29-24(28)19-12-6-3-7-13-19)17-20-14-8-9-15-21(20)22(26-25)16-23(27)18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19H,3,6-7,12-13,16-17H2,1H3
InChIKeyIAXCZQHPEPNTJN-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.14
Rot. Bonds5

About (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate

(3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate (PubChem CID 90799778) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate
PubChem CID90799778
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate
SMILESCC1(OC(=O)C2CCCCC2)Cc2ccccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C25H27NO3/c1-25(29-24(28)19-12-6-3-7-13-19)17-20-14-8-9-15-21(20)22(26-25)16-23(27)18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19H,3,6-7,12-13,16-17H2,1H3
InChIKeyIAXCZQHPEPNTJN-UHFFFAOYSA-N
XLogP5.14
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzoate
CID 91514740
ethyl spiro[4H-isoquinoline-3,1'-cyclohexane]-1-carboxylate
CID 25209596
1-Benzoyl-3,3-pentamethylene-3,4-dihydro-isoquinoline
CID 129761851
Methyl 4-(4-phenyl-3,4-dihydroisoquinolin-1-yl)benzoate
CID 138974983
[2-(4-Fluorobenzoyl)-3-phenylazirin-2-yl] butanoate
CID 132577497
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 15892979
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpentan-1-one
CID 22290614
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290859
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpentan-1-one;hydrochloride
CID 22290878
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one;hydrochloride
CID 22290894
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one;hydrochloride
CID 22290954

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate?
The IUPAC name of (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate (CID 90799778) is (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate.
What is the SMILES notation for (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate?
The canonical SMILES for (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate is CC1(OC(=O)C2CCCCC2)Cc2ccccc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate?
The InChIKey is IAXCZQHPEPNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-25(29-24(28)19-12-6-3-7-13-19)17-20-14-8-9-15-21(20)22(26-25)16-23(27)18-10-4-2-5-11-18/h2,4-5,8-11,14-15,19H,3,6-7,12-13,16-17H2,1H3.
What are the key properties of (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate?
(3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate has a molecular weight of 389.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate is sourced from PubChem (CID 90799778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).