[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone

C27H33N3O3 — CID 125162163

IUPAC[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1CN1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2ccccc2)CC3)CC1
InChIInChI=1S/C27H33N3O3/c1-33-24-10-6-5-9-22(24)20-28-15-17-30(18-16-28)26(32)23-19-27(23)11-13-29(14-12-27)25(31)21-7-3-2-4-8-21/h2-10,23H,11-20H2,1H3/t23-/m1/s1
InChIKeyKNYCYVHCFYJRHM-HSZRJFAPSA-N
MW447.58 g/mol
LogP3.28
Rot. Bonds5

About [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone

[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 125162163) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID125162163
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccccc1CN1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2ccccc2)CC3)CC1
InChIInChI=1S/C27H33N3O3/c1-33-24-10-6-5-9-22(24)20-28-15-17-30(18-16-28)26(32)23-19-27(23)11-13-29(14-12-27)25(31)21-7-3-2-4-8-21/h2-10,23H,11-20H2,1H3/t23-/m1/s1
InChIKeyKNYCYVHCFYJRHM-HSZRJFAPSA-N
XLogP3.28
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45174378
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
(2-hydroxycyclopentyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110014493
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 26360879
(3-chlorophenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 2927115
(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
6-[2-(2-methoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128135
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 125162163) is [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1ccccc1CN1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2ccccc2)CC3)CC1.
What is the InChIKey of [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is KNYCYVHCFYJRHM-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-33-24-10-6-5-9-22(24)20-28-15-17-30(18-16-28)26(32)23-19-27(23)11-13-29(14-12-27)25(31)21-7-3-2-4-8-21/h2-10,23H,11-20H2,1H3/t23-/m1/s1.
What are the key properties of [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 447.58 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 125162163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).