[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone

C27H34ClN3O3 — CID 26360879

IUPAC[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1cc(Cl)c(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C27H34ClN3O3/c1-33-24-16-20(23(28)17-25(24)34-2)19-29-10-8-27(9-11-29)18-22(27)26(32)31-14-12-30(13-15-31)21-6-4-3-5-7-21/h3-7,16-17,22H,8-15,18-19H2,1-2H3/t22-/m0/s1
InChIKeySNXOUQHIOPSWST-QFIPXVFZSA-N
MW484.04 g/mol
LogP4.31
Rot. Bonds6

About [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone

[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 26360879) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID26360879
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCOc1cc(Cl)c(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C27H34ClN3O3/c1-33-24-16-20(23(28)17-25(24)34-2)19-29-10-8-27(9-11-29)18-22(27)26(32)31-14-12-30(13-15-31)21-6-4-3-5-7-21/h3-7,16-17,22H,8-15,18-19H2,1-2H3/t22-/m0/s1
InChIKeySNXOUQHIOPSWST-QFIPXVFZSA-N
XLogP4.31
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 126465552
[(2S)-6-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42277091
[(2S)-6-benzoyl-6-azaspiro[2.5]octan-2-yl]-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 125162163
(4-benzylpiperazin-1-yl)-[6-[(8-methoxyquinolin-2-yl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45165567
[6-(4-morpholin-4-ylbenzoyl)-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 45173328
[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45179643
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126466560
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
[(1R)-2,2-dichlorocyclopropyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41024311
6-[2-(2-methoxyphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119128135

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 26360879) is [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone is COc1cc(Cl)c(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is SNXOUQHIOPSWST-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-33-24-16-20(23(28)17-25(24)34-2)19-29-10-8-27(9-11-29)18-22(27)26(32)31-14-12-30(13-15-31)21-6-4-3-5-7-21/h3-7,16-17,22H,8-15,18-19H2,1-2H3/t22-/m0/s1.
What are the key properties of [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 484.04 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-[(2-chloro-4,5-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 26360879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).