1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone

C22H22N2O3S — CID 42749888

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
SMILESCc1ccc2nc(-c3ccsc3)cc(C(=O)N3CCC4(CC3)OCCO4)c2c1
InChIInChI=1S/C22H22N2O3S/c1-15-2-3-19-17(12-15)18(13-20(23-19)16-4-11-28-14-16)21(25)24-7-5-22(6-8-24)26-9-10-27-22/h2-4,11-14H,5-10H2,1H3
InChIKeyPZVLXFXAFZTILL-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.25
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone (PubChem CID 42749888) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
PubChem CID42749888
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
SMILESCc1ccc2nc(-c3ccsc3)cc(C(=O)N3CCC4(CC3)OCCO4)c2c1
InChIInChI=1S/C22H22N2O3S/c1-15-2-3-19-17(12-15)18(13-20(23-19)16-4-11-28-14-16)21(25)24-7-5-22(6-8-24)26-9-10-27-22/h2-4,11-14H,5-10H2,1H3
InChIKeyPZVLXFXAFZTILL-UHFFFAOYSA-N
XLogP4.25
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-fluoro-2-phenylquinolin-4-yl)methanone
CID 42750128
[2-(2,4-dimethoxyphenyl)-6-methylquinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 42750008
1-[4-(2-thiophen-3-ylquinoline-4-carbonyl)piperazin-1-yl]ethanone
CID 42749505
piperidin-1-yl-(2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749462
1-[3-[6-methyl-2-(5-methylfuran-2-yl)quinoline-4-carbonyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 175931011
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one
CID 175651687
[7-chloro-8-methyl-2-(3-methylphenyl)quinolin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 1261814
N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)quinolin-2-yl]phenyl]propanamide
CID 46375271
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 42749728
[2-(4-bromophenyl)-6-methylquinolin-4-yl]-piperidin-1-ylmethanone
CID 17386031
(4-benzylpiperazin-1-yl)-(2-thiophen-3-ylquinolin-4-yl)methanone
CID 3548276
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 38377787

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone (CID 42749888) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone is Cc1ccc2nc(-c3ccsc3)cc(C(=O)N3CCC4(CC3)OCCO4)c2c1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone?
The InChIKey is PZVLXFXAFZTILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-2-3-19-17(12-15)18(13-20(23-19)16-4-11-28-14-16)21(25)24-7-5-22(6-8-24)26-9-10-27-22/h2-4,11-14H,5-10H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone has a molecular weight of 394.50 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone is sourced from PubChem (CID 42749888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).