1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C21H29N3O4S — CID 166413318

IUPAC1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCCCCCNS(=O)(=O)CC3)ccc21
InChIInChI=1S/C21H29N3O4S/c1-2-20(25)24-13-7-8-17-16-18(9-10-19(17)24)21(26)23-12-6-4-3-5-11-22-29(27,28)15-14-23/h2,9-10,16,22H,1,3-8,11-15H2
InChIKeyBUCGUMHSHAZXSC-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.09
Rot. Bonds2

About 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 166413318) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
PubChem CID166413318
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCCCCCNS(=O)(=O)CC3)ccc21
InChIInChI=1S/C21H29N3O4S/c1-2-20(25)24-13-7-8-17-16-18(9-10-19(17)24)21(26)23-12-6-4-3-5-11-22-29(27,28)15-14-23/h2,9-10,16,22H,1,3-8,11-15H2
InChIKeyBUCGUMHSHAZXSC-UHFFFAOYSA-N
XLogP2.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
CID 166413264
1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413208
1-phenyl-3-[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]urea
CID 166413301
N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413254
1-[6-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 154856763
N'-(1-methyl-6-oxopyridine-3-carbonyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbohydrazide
CID 166413315
N-methyl-N-(2-phenylethyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413225
1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 167962181
N-(2-ethyl-2-phenylbutyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413233
N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413269
N-(2,4-difluoro-5-hydroxyphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413158
N-[2-(1-methylpyrazol-3-yl)propan-2-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413252

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 166413318) is 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2cc(C(=O)N3CCCCCCNS(=O)(=O)CC3)ccc21.
What is the InChIKey of 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is BUCGUMHSHAZXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-2-20(25)24-13-7-8-17-16-18(9-10-19(17)24)21(26)23-12-6-4-3-5-11-22-29(27,28)15-14-23/h2,9-10,16,22H,1,3-8,11-15H2.
What are the key properties of 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 419.55 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166413318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).