amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium

C23H29ClN4O2S — CID 175992733

IUPACamino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium
SMILESCOC1CCN(c2nc3c(C(C)=CC(C)(C)[S+](N)[O-])cc(Cl)cc3c(C#N)c2C)CC1
InChIInChI=1S/C23H29ClN4O2S/c1-14(12-23(3,4)31(26)29)18-10-16(24)11-19-20(13-25)15(2)22(27-21(18)19)28-8-6-17(30-5)7-9-28/h10-12,17H,6-9,26H2,1-5H3
InChIKeyAFYTUJHSBWUTED-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.49
Rot. Bonds5

About amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium

amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium (PubChem CID 175992733) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium.

Molecular Properties

Compound Nameamino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium
PubChem CID175992733
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.03 g/mol
Exact Mass460.17
IUPAC Nameamino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium
SMILESCOC1CCN(c2nc3c(C(C)=CC(C)(C)[S+](N)[O-])cc(Cl)cc3c(C#N)c2C)CC1
InChIInChI=1S/C23H29ClN4O2S/c1-14(12-23(3,4)31(26)29)18-10-16(24)11-19-20(13-25)15(2)22(27-21(18)19)28-8-6-17(30-5)7-9-28/h10-12,17H,6-9,26H2,1-5H3
InChIKeyAFYTUJHSBWUTED-UHFFFAOYSA-N
XLogP4.49
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(1-aminoethyl)-6-chloro-2-(4-methoxypiperidin-1-yl)-3-methylquinoline-4-carbonitrile
CID 175992583
amino-[4-[4-cyano-6-fluoro-3-methyl-2-(oxan-3-yl)quinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium
CID 175992671
2-chloro-6-(4-methoxypiperidin-1-yl)pyridine-4-carbonitrile
CID 83073102
methyl 5-cyano-2-(4-methoxypiperidin-1-yl)pyridine-3-carboxylate
CID 170906680
2,3,5-trichloro-6-(4-methoxypiperidin-1-yl)pyridine
CID 102750334
3,5-dichloro-N-ethyl-6-(4-methoxypiperidin-1-yl)pyridin-2-amine
CID 102755942
2-chloro-4-(4-methoxypiperidin-1-yl)-5-methylpyrimidine
CID 79075665
8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile
CID 170753057
2-(4-methoxypiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62702679
2,5-dichloro-6-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 122142004
2-(4-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876517
3-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133363071

Frequently Asked Questions

What is the IUPAC name of amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium?
The IUPAC name of amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium (CID 175992733) is amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium.
What is the SMILES notation for amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium?
The canonical SMILES for amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium is COC1CCN(c2nc3c(C(C)=CC(C)(C)[S+](N)[O-])cc(Cl)cc3c(C#N)c2C)CC1.
What is the InChIKey of amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium?
The InChIKey is AFYTUJHSBWUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c1-14(12-23(3,4)31(26)29)18-10-16(24)11-19-20(13-25)15(2)22(27-21(18)19)28-8-6-17(30-5)7-9-28/h10-12,17H,6-9,26H2,1-5H3.
What are the key properties of amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium?
amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium has a molecular weight of 461.03 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[6-chloro-4-cyano-2-(4-methoxypiperidin-1-yl)-3-methylquinolin-8-yl]-2-methylpent-3-en-2-yl]-oxidosulfanium is sourced from PubChem (CID 175992733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).