methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate

C28H33NO2 — CID 59487168

IUPACmethyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate
SMILESCOC(=O)c1ccc(C2CCC(N3CCC4(C=Cc5ccccc54)[C@@H](C)C3)C2)c(C)c1
InChIInChI=1S/C28H33NO2/c1-19-16-23(27(30)31-3)9-11-25(19)22-8-10-24(17-22)29-15-14-28(20(2)18-29)13-12-21-6-4-5-7-26(21)28/h4-7,9,11-13,16,20,22,24H,8,10,14-15,17-18H2,1-3H3/t20-,22?,24?,28?/m0/s1
InChIKeyDSUVXRNGVYNKPB-RTAJSJFZSA-N
MW415.58 g/mol
LogP5.72
Rot. Bonds3

About methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate

methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate (PubChem CID 59487168) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate
PubChem CID59487168
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Namemethyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate
SMILESCOC(=O)c1ccc(C2CCC(N3CCC4(C=Cc5ccccc54)[C@@H](C)C3)C2)c(C)c1
InChIInChI=1S/C28H33NO2/c1-19-16-23(27(30)31-3)9-11-25(19)22-8-10-24(17-22)29-15-14-28(20(2)18-29)13-12-21-6-4-5-7-26(21)28/h4-7,9,11-13,16,20,22,24H,8,10,14-15,17-18H2,1-3H3/t20-,22?,24?,28?/m0/s1
InChIKeyDSUVXRNGVYNKPB-RTAJSJFZSA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate?
The IUPAC name of methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate (CID 59487168) is methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate?
The canonical SMILES for methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate is COC(=O)c1ccc(C2CCC(N3CCC4(C=Cc5ccccc54)[C@@H](C)C3)C2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate?
The InChIKey is DSUVXRNGVYNKPB-RTAJSJFZSA-N. The full InChI is InChI=1S/C28H33NO2/c1-19-16-23(27(30)31-3)9-11-25(19)22-8-10-24(17-22)29-15-14-28(20(2)18-29)13-12-21-6-4-5-7-26(21)28/h4-7,9,11-13,16,20,22,24H,8,10,14-15,17-18H2,1-3H3/t20-,22?,24?,28?/m0/s1.
What are the key properties of methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate?
methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate has a molecular weight of 415.58 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]benzoate is sourced from PubChem (CID 59487168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).