methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate

C24H29NO4 — CID 146681993

IUPACmethyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[C@@H]2CC3(CCN2)Cc2ccc(OC)cc2[C@@H]3OC)cc1
InChIInChI=1S/C24H29NO4/c1-27-20-9-8-18-14-24(22(28-2)21(18)13-20)10-11-25-19(15-24)12-16-4-6-17(7-5-16)23(26)29-3/h4-9,13,19,22,25H,10-12,14-15H2,1-3H3/t19-,22+,24?/m1/s1
InChIKeyCOHYAIXAUAWLDV-LOMQJKJHSA-N
MW395.50 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate

methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate (PubChem CID 146681993) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate
PubChem CID146681993
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namemethyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[C@@H]2CC3(CCN2)Cc2ccc(OC)cc2[C@@H]3OC)cc1
InChIInChI=1S/C24H29NO4/c1-27-20-9-8-18-14-24(22(28-2)21(18)13-20)10-11-25-19(15-24)12-16-4-6-17(7-5-16)23(26)29-3/h4-9,13,19,22,25H,10-12,14-15H2,1-3H3/t19-,22+,24?/m1/s1
InChIKeyCOHYAIXAUAWLDV-LOMQJKJHSA-N
XLogP3.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate with MolForge

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Related Compounds

[(1R)-6-methoxy-2'-oxospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl] acetate
CID 146681991
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CID 162768511
methyl 4-(3-methoxy-7-azaspiro[3.5]nonan-8-yl)benzoate
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2-[(4-methoxyphenyl)methyl]azetidine
CID 71756117
1-(2,5-dimethoxyphenyl)-2-azaspiro[4.4]nonane
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N,N-diethyl-4-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]-1-yl)benzamide
CID 59674470
methyl 4-[(1S,3S)-6-methoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]benzoate
CID 155125242
2-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine
CID 82341654
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
methyl 4-[2-(2-acetylsulfanyl-4-methoxyphenyl)-2-oxoethyl]benzoate
CID 86673619
4-[[(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]methyl]benzoic acid
CID 138054713
dimethyl 6-methoxy-1,2,4a,9-tetrahydroindeno[2,1-c]pyridine-4,9a-dicarboxylate
CID 23319389

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate (CID 146681993) is methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate is COC(=O)c1ccc(C[C@@H]2CC3(CCN2)Cc2ccc(OC)cc2[C@@H]3OC)cc1.
What is the InChIKey of methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate?
The InChIKey is COHYAIXAUAWLDV-LOMQJKJHSA-N. The full InChI is InChI=1S/C24H29NO4/c1-27-20-9-8-18-14-24(22(28-2)21(18)13-20)10-11-25-19(15-24)12-16-4-6-17(7-5-16)23(26)29-3/h4-9,13,19,22,25H,10-12,14-15H2,1-3H3/t19-,22+,24?/m1/s1.
What are the key properties of methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate?
methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate has a molecular weight of 395.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,2'R)-1,6-dimethoxyspiro[1,3-dihydroindene-2,4'-piperidine]-2'-yl]methyl]benzoate is sourced from PubChem (CID 146681993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).