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

C24H37N3O3 — CID 126466560

IUPAC[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1cc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)ccc1OC
InChIInChI=1S/C24H37N3O3/c1-4-30-22-16-19(6-7-21(22)29-3)18-26-12-8-24(9-13-26)17-20(24)23(28)27-11-5-10-25(2)14-15-27/h6-7,16,20H,4-5,8-15,17-18H2,1-3H3
InChIKeyIOJDSSNPXHFKNF-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.86
Rot. Bonds6

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

[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 126466560) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID126466560
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1cc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)ccc1OC
InChIInChI=1S/C24H37N3O3/c1-4-30-22-16-19(6-7-21(22)29-3)18-26-12-8-24(9-13-26)17-20(24)23(28)27-11-5-10-25(2)14-15-27/h6-7,16,20H,4-5,8-15,17-18H2,1-3H3
InChIKeyIOJDSSNPXHFKNF-UHFFFAOYSA-N
XLogP2.86
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[(4-methoxy-3-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45179643
[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45216325
(2R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42345173
[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
ethyl 4-[[6-[(3,4-dimethoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 45168562
[6-(2-ethylbutyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126465312
[(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
[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26349534
1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9474993
(2S)-6-[(4-ethoxyphenyl)methyl]-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42213377
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049

Frequently Asked Questions

What is the IUPAC name of [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 126466560) is [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CCOc1cc(CN2CCC3(CC2)CC3C(=O)N2CCCN(C)CC2)ccc1OC.
What is the InChIKey of [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is IOJDSSNPXHFKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-4-30-22-16-19(6-7-21(22)29-3)18-26-12-8-24(9-13-26)17-20(24)23(28)27-11-5-10-25(2)14-15-27/h6-7,16,20H,4-5,8-15,17-18H2,1-3H3.
What are the key properties of [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 415.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-ethoxy-4-methoxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 126466560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).