2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C28H37N3O2 — CID 97376058

IUPAC2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)N2CCN(C)CC2)c2ccccc23)cc1
InChIInChI=1S/C28H37N3O2/c1-29-15-17-31(18-16-29)27(32)19-23-20-28(26-6-4-3-5-25(23)26)11-13-30(14-12-28)21-22-7-9-24(33-2)10-8-22/h3-10,23H,11-21H2,1-2H3/t23-/m1/s1
InChIKeyDNRREPBVDHTBMY-HSZRJFAPSA-N
MW447.62 g/mol
LogP3.88
Rot. Bonds5

About 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 97376058) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID97376058
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)N2CCN(C)CC2)c2ccccc23)cc1
InChIInChI=1S/C28H37N3O2/c1-29-15-17-31(18-16-29)27(32)19-23-20-28(26-6-4-3-5-25(23)26)11-13-30(14-12-28)21-22-7-9-24(33-2)10-8-22/h3-10,23H,11-21H2,1-2H3/t23-/m1/s1
InChIKeyDNRREPBVDHTBMY-HSZRJFAPSA-N
XLogP3.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97376049
2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155829126
2-[(1R)-1'-(2-methoxyacetyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97376083
1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 97376046
2-[1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847153
2-ethyl-1-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one;hydrochloride
CID 155843798
1-(4-methylpiperazin-1-yl)-2-[1'-(2-methylpropylsulfonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 131661558
1-(4-methylpiperazin-1-yl)-2-[1'-(pyridine-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 131655232
2-[(1S)-1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylacetamide
CID 97375716
1-(4-methylpiperazin-1-yl)-2-[(1S)-1'-(pyrazine-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 97376072
1-(4-methylpiperazin-1-yl)-2-[(1R)-1'-(pyrazine-2-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
CID 97376073
2-[1'-(2-phenoxyacetyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-pyrrolidin-1-ylethanone
CID 131656932

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 97376058) is 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc(CN2CCC3(CC2)C[C@@H](CC(=O)N2CCN(C)CC2)c2ccccc23)cc1.
What is the InChIKey of 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DNRREPBVDHTBMY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-29-15-17-31(18-16-29)27(32)19-23-20-28(26-6-4-3-5-25(23)26)11-13-30(14-12-28)21-22-7-9-24(33-2)10-8-22/h3-10,23H,11-21H2,1-2H3/t23-/m1/s1.
What are the key properties of 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 447.62 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 97376058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).