ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate

C25H23NO3 — CID 12035953

IUPACethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)c2c(C3=CCCCC3)ncc3ccccc23)c1
InChIInChI=1S/C25H23NO3/c1-2-29-25(28)19-13-8-12-18(15-19)24(27)22-21-14-7-6-11-20(21)16-26-23(22)17-9-4-3-5-10-17/h6-9,11-16H,2-5,10H2,1H3
InChIKeyFOLAHNRSKTYRSW-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.60
Rot. Bonds5

About ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate

ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate (PubChem CID 12035953) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate
PubChem CID12035953
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Nameethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)c2c(C3=CCCCC3)ncc3ccccc23)c1
InChIInChI=1S/C25H23NO3/c1-2-29-25(28)19-13-8-12-18(15-19)24(27)22-21-14-7-6-11-20(21)16-26-23(22)17-9-4-3-5-10-17/h6-9,11-16H,2-5,10H2,1H3
InChIKeyFOLAHNRSKTYRSW-UHFFFAOYSA-N
XLogP5.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(cyclohexen-1-yl)pyrimidine-5-carboxylate
CID 178137636
(E)-3-[3-(cyclohexen-1-yl)isoquinolin-4-yl]-N,N-dimethylprop-2-enamide
CID 134913490
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-acetylbenzoate
CID 11298463
ethyl 3-but-3-enylisoquinoline-4-carboxylate
CID 102519874
ethyl 2-(aminomethyl)-6-(cyclopenten-1-yl)-1-methyl-5-naphthalen-1-ylindole-3-carboxylate
CID 170076574
ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate
CID 46360319
ethyl 2-[1-(cyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123410601
ethyl 3-(cyclopentanecarbonyl)benzoate
CID 24724160
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate?
The IUPAC name of ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate (CID 12035953) is ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate.
What is the SMILES notation for ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate?
The canonical SMILES for ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate is CCOC(=O)c1cccc(C(=O)c2c(C3=CCCCC3)ncc3ccccc23)c1.
What is the InChIKey of ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate?
The InChIKey is FOLAHNRSKTYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-2-29-25(28)19-13-8-12-18(15-19)24(27)22-21-14-7-6-11-20(21)16-26-23(22)17-9-4-3-5-10-17/h6-9,11-16H,2-5,10H2,1H3.
What are the key properties of ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate?
ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate has a molecular weight of 385.46 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(cyclohexen-1-yl)isoquinoline-4-carbonyl]benzoate is sourced from PubChem (CID 12035953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).