methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate

C24H29NO4 — CID 164560608

IUPACmethyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(-c4cc(OC)cc(OC)c4)ccc32)CC1
InChIInChI=1S/C24H29NO4/c1-27-20-13-19(14-21(15-20)28-2)17-4-6-22-18(12-17)5-7-23(22)25-10-8-16(9-11-25)24(26)29-3/h4,6,12-16,23H,5,7-11H2,1-3H3
InChIKeyVSCCOQHASZYWFM-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.24
Rot. Bonds5

About methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate

methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate (PubChem CID 164560608) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
PubChem CID164560608
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namemethyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(-c4cc(OC)cc(OC)c4)ccc32)CC1
InChIInChI=1S/C24H29NO4/c1-27-20-13-19(14-21(15-20)28-2)17-4-6-22-18(12-17)5-7-23(22)25-10-8-16(9-11-25)24(26)29-3/h4,6,12-16,23H,5,7-11H2,1-3H3
InChIKeyVSCCOQHASZYWFM-UHFFFAOYSA-N
XLogP4.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate (CID 164560608) is methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2CCc3cc(-c4cc(OC)cc(OC)c4)ccc32)CC1.
What is the InChIKey of methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The InChIKey is VSCCOQHASZYWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-27-20-13-19(14-21(15-20)28-2)17-4-6-22-18(12-17)5-7-23(22)25-10-8-16(9-11-25)24(26)29-3/h4,6,12-16,23H,5,7-11H2,1-3H3.
What are the key properties of methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 164560608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).