(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone

C29H39N3O4 — CID 45174378

IUPAC(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
SMILESCOc1cc(OC)c(OC)cc1CN1CCC2(CC1)CC2C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H39N3O4/c1-34-25-18-27(36-3)26(35-2)17-23(25)21-30-11-9-29(10-12-30)19-24(29)28(33)32-15-13-31(14-16-32)20-22-7-5-4-6-8-22/h4-8,17-18,24H,9-16,19-21H2,1-3H3
InChIKeyBOWPTJDOBLRRSE-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.66
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone

(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone (PubChem CID 45174378) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
PubChem CID45174378
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
SMILESCOc1cc(OC)c(OC)cc1CN1CCC2(CC1)CC2C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H39N3O4/c1-34-25-18-27(36-3)26(35-2)17-23(25)21-30-11-9-29(10-12-30)19-24(29)28(33)32-15-13-31(14-16-32)20-22-7-5-4-6-8-22/h4-8,17-18,24H,9-16,19-21H2,1-3H3
InChIKeyBOWPTJDOBLRRSE-UHFFFAOYSA-N
XLogP3.66
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 26360879
(4-benzylpiperazin-1-yl)-[6-[(8-methoxyquinolin-2-yl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45165567
[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 125162163
1-[2-(4-benzylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-3-phenylpropan-1-one
CID 126466867
[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45189479
[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45179643
[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 126465552
[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126466560
4-benzyl-N'-methyl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 110960243
1-[(4-bromophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 90486139
oxalic acid;1-(3-phenylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 90483761
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[(2R)-6-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 42212419

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone (CID 45174378) is (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone is COc1cc(OC)c(OC)cc1CN1CCC2(CC1)CC2C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone?
The InChIKey is BOWPTJDOBLRRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-34-25-18-27(36-3)26(35-2)17-23(25)21-30-11-9-29(10-12-30)19-24(29)28(33)32-15-13-31(14-16-32)20-22-7-5-4-6-8-22/h4-8,17-18,24H,9-16,19-21H2,1-3H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone has a molecular weight of 493.65 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone is sourced from PubChem (CID 45174378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).