ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate

C25H27NO3 — CID 90862354

IUPACethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)Cc1ccccc1C(CC(=O)c1ccccc1)=N2
InChIInChI=1S/C25H27NO3/c1-2-29-24(28)19-12-14-25(15-13-19)17-20-10-6-7-11-21(20)22(26-25)16-23(27)18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3
InChIKeyPOJVOLIHENQVLK-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.80
Rot. Bonds5

About ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate

ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate (PubChem CID 90862354) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate
PubChem CID90862354
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Nameethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)Cc1ccccc1C(CC(=O)c1ccccc1)=N2
InChIInChI=1S/C25H27NO3/c1-2-29-24(28)19-12-14-25(15-13-19)17-20-10-6-7-11-21(20)22(26-25)16-23(27)18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3
InChIKeyPOJVOLIHENQVLK-UHFFFAOYSA-N
XLogP4.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-(oxan-4-yl)benzaldehyde
CID 22290568
[4-(3,3-dimethyl-4H-isoquinolin-1-yl)oxan-4-yl]-phenylmethanone
CID 60038562
4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)oxan-4-yl]benzaldehyde
CID 87736934
(3-methyl-1-phenacyl-4H-isoquinolin-3-yl) cyclohexanecarboxylate
CID 90799778
1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylic acid
CID 90971150
1-phenyl-2-spiro[4H-isoquinoline-3,4'-oxane]-1-ylethanone
CID 91166077
Ethyl 1-((diphenylmethylene)amino)-4-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopent-2-enecarboxylate
CID 118877323
ethyl 2-[(4R)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate
CID 6925708
ethyl 2-[(4S)-2,2-dimethyl-4'-oxospiro[3H-pyrrole-4,1'-naphthalene]-5-yl]acetate
CID 7120407
Methyl 2-[3,4-dihydroisoquinolin-1-yl(phenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoate
CID 12506927

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate (CID 90862354) is ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate is CCOC(=O)C1CCC2(CC1)Cc1ccccc1C(CC(=O)c1ccccc1)=N2.
What is the InChIKey of ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate?
The InChIKey is POJVOLIHENQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-2-29-24(28)19-12-14-25(15-13-19)17-20-10-6-7-11-21(20)22(26-25)16-23(27)18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3.
What are the key properties of ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate?
ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenacylspiro[4H-isoquinoline-3,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 90862354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).