ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate

C24H34N2O3 — CID 11993292

IUPACethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CCC3(CC2)CN(C(C)=O)Cc2ccccc23)CC1
InChIInChI=1S/C24H34N2O3/c1-3-29-23(28)19-8-10-21(11-9-19)25-14-12-24(13-15-25)17-26(18(2)27)16-20-6-4-5-7-22(20)24/h4-7,19,21H,3,8-17H2,1-2H3
InChIKeyVXMGPQUOLYDEQB-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.50
Rot. Bonds3

About ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate

ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate (PubChem CID 11993292) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate
PubChem CID11993292
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Nameethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2CCC3(CC2)CN(C(C)=O)Cc2ccccc23)CC1
InChIInChI=1S/C24H34N2O3/c1-3-29-23(28)19-8-10-21(11-9-19)25-14-12-24(13-15-25)17-26(18(2)27)16-20-6-4-5-7-22(20)24/h4-7,19,21H,3,8-17H2,1-2H3
InChIKeyVXMGPQUOLYDEQB-UHFFFAOYSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate (CID 11993292) is ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2CCC3(CC2)CN(C(C)=O)Cc2ccccc23)CC1.
What is the InChIKey of ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate?
The InChIKey is VXMGPQUOLYDEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-3-29-23(28)19-8-10-21(11-9-19)25-14-12-24(13-15-25)17-26(18(2)27)16-20-6-4-5-7-22(20)24/h4-7,19,21H,3,8-17H2,1-2H3.
What are the key properties of ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate?
ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11993292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).