1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one

C26H30N4O3 — CID 146071051

IUPAC1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CC3(CN(Cc4ccccc4)CC3c3nnc(C)o3)C2)c1
InChIInChI=1S/C26H30N4O3/c1-19-27-28-25(33-19)23-15-29(14-21-7-4-3-5-8-21)16-26(23)17-30(18-26)24(31)12-11-20-9-6-10-22(13-20)32-2/h3-10,13,23H,11-12,14-18H2,1-2H3
InChIKeyXMOHBOUHYATQKP-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.45
Rot. Bonds7

About 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one

1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one (PubChem CID 146071051) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one
PubChem CID146071051
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CC3(CN(Cc4ccccc4)CC3c3nnc(C)o3)C2)c1
InChIInChI=1S/C26H30N4O3/c1-19-27-28-25(33-19)23-15-29(14-21-7-4-3-5-8-21)16-26(23)17-30(18-26)24(31)12-11-20-9-6-10-22(13-20)32-2/h3-10,13,23H,11-12,14-18H2,1-2H3
InChIKeyXMOHBOUHYATQKP-UHFFFAOYSA-N
XLogP3.45
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

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1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
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CID 110721211
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CID 110658534
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Frequently Asked Questions

What is the IUPAC name of 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one (CID 146071051) is 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one is COc1cccc(CCC(=O)N2CC3(CN(Cc4ccccc4)CC3c3nnc(C)o3)C2)c1.
What is the InChIKey of 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one?
The InChIKey is XMOHBOUHYATQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-19-27-28-25(33-19)23-15-29(14-21-7-4-3-5-8-21)16-26(23)17-30(18-26)24(31)12-11-20-9-6-10-22(13-20)32-2/h3-10,13,23H,11-12,14-18H2,1-2H3.
What are the key properties of 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one?
1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 446.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-benzyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 146071051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).