[8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane

C19H25ClN4O2S — CID 157040735

IUPAC[8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)N1CCC2(CCN(c3ccnc4cc(OC)c(Cl)cc34)CC2)C1
InChIInChI=1S/C19H25ClN4O2S/c1-26-18-12-16-14(11-15(18)20)17(3-7-22-16)23-8-4-19(5-9-23)6-10-24(13-19)27(2,21)25/h3,7,11-12,21H,4-6,8-10,13H2,1-2H3
InChIKeyHABMUAYVHUEAEC-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.78
Rot. Bonds3

About [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane

[8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 157040735) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane
PubChem CID157040735
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name[8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)N1CCC2(CCN(c3ccnc4cc(OC)c(Cl)cc34)CC2)C1
InChIInChI=1S/C19H25ClN4O2S/c1-26-18-12-16-14(11-15(18)20)17(3-7-22-16)23-8-4-19(5-9-23)6-10-24(13-19)27(2,21)25/h3,7,11-12,21H,4-6,8-10,13H2,1-2H3
InChIKeyHABMUAYVHUEAEC-UHFFFAOYSA-N
XLogP3.78
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane (CID 157040735) is [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)N1CCC2(CCN(c3ccnc4cc(OC)c(Cl)cc34)CC2)C1.
What is the InChIKey of [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is HABMUAYVHUEAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-26-18-12-16-14(11-15(18)20)17(3-7-22-16)23-8-4-19(5-9-23)6-10-24(13-19)27(2,21)25/h3,7,11-12,21H,4-6,8-10,13H2,1-2H3.
What are the key properties of [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane?
[8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 408.96 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(6-chloro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 157040735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).