[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C23H35N3O2 — CID 45179643

IUPAC[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)cc1C
InChIInChI=1S/C23H35N3O2/c1-18-15-19(5-6-21(18)28-3)17-25-11-7-23(8-12-25)16-20(23)22(27)26-10-4-9-24(2)13-14-26/h5-6,15,20H,4,7-14,16-17H2,1-3H3
InChIKeyBQWJSUQMKWXLSN-UHFFFAOYSA-N
MW385.55 g/mol
LogP2.77
Rot. Bonds4

About [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 45179643) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID45179643
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)cc1C
InChIInChI=1S/C23H35N3O2/c1-18-15-19(5-6-21(18)28-3)17-25-11-7-23(8-12-25)16-20(23)22(27)26-10-4-9-24(2)13-14-26/h5-6,15,20H,4,7-14,16-17H2,1-3H3
InChIKeyBQWJSUQMKWXLSN-UHFFFAOYSA-N
XLogP2.77
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126466560
[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45216325
[6-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 56856094
(4-benzylpiperazin-1-yl)-[6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45174378
[6-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45179126
[6-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45201757
[6-(2-ethylbutyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126465312
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
1-[4-hydroxy-9-[(4-methoxy-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 176502214
[(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
(4-benzylpiperazin-1-yl)-[6-[(8-methoxyquinolin-2-yl)methyl]-6-azaspiro[2.5]octan-2-yl]methanone
CID 45165567
ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45168562

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 45179643) is [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)cc1C.
What is the InChIKey of [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is BQWJSUQMKWXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-18-15-19(5-6-21(18)28-3)17-25-11-7-23(8-12-25)16-20(23)22(27)26-10-4-9-24(2)13-14-26/h5-6,15,20H,4,7-14,16-17H2,1-3H3.
What are the key properties of [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 385.55 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 45179643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).