[6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

C27H32N4OS — CID 45166149

IUPAC[6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CC12CCN(Cc1cccc3cccnc13)CC2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C27H32N4OS/c32-26(31-15-13-30(14-16-31)20-23-7-3-17-33-23)24-18-27(24)8-11-29(12-9-27)19-22-5-1-4-21-6-2-10-28-25(21)22/h1-7,10,17,24H,8-9,11-16,18-20H2
InChIKeyNMHKBXXOYRKBOP-UHFFFAOYSA-N
MW460.65 g/mol
LogP4.24
Rot. Bonds5

About [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

[6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 45166149) has the molecular formula C27H32N4OS and a molecular weight of 460.65 g/mol. Its IUPAC name is [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID45166149
Molecular FormulaC27H32N4OS
Molecular Weight460.65 g/mol
Exact Mass460.23
IUPAC Name[6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CC12CCN(Cc1cccc3cccnc13)CC2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C27H32N4OS/c32-26(31-15-13-30(14-16-31)20-23-7-3-17-33-23)24-18-27(24)8-11-29(12-9-27)19-22-5-1-4-21-6-2-10-28-25(21)22/h1-7,10,17,24H,8-9,11-16,18-20H2
InChIKeyNMHKBXXOYRKBOP-UHFFFAOYSA-N
XLogP4.24
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 45171112
1-phenyl-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethane-1,2-dione
CID 118757676
6-(2-quinolin-8-ylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514844
(4R)-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 94613605
3-[2-oxo-2-[2-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 45234310
[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 126465552
4-(hydroxymethyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol
CID 56760267
3-phenyl-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-1-one
CID 51336494
(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
(2-ethoxy-3-pyridinyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622980
(2-hydroxycyclopentyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110015109
2-phenyl-1-[3-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 55616121

Frequently Asked Questions

What is the IUPAC name of [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 45166149) is [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is O=C(C1CC12CCN(Cc1cccc3cccnc13)CC2)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is NMHKBXXOYRKBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OS/c32-26(31-15-13-30(14-16-31)20-23-7-3-17-33-23)24-18-27(24)8-11-29(12-9-27)19-22-5-1-4-21-6-2-10-28-25(21)22/h1-7,10,17,24H,8-9,11-16,18-20H2.
What are the key properties of [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
[6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 460.65 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 45166149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).