N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide

C20H29N3O3S — CID 167208333

IUPACN-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide
SMILESCCC1CCC(OCC2C(NS(C)=O)CCc3ccc(C#N)c(=O)n32)CC1
InChIInChI=1S/C20H29N3O3S/c1-3-14-4-9-17(10-5-14)26-13-19-18(22-27(2)25)11-8-16-7-6-15(12-21)20(24)23(16)19/h6-7,14,17-19,22H,3-5,8-11,13H2,1-2H3
InChIKeyWLHVOXKLFXMLPE-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.44
Rot. Bonds6

About N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide

N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide (PubChem CID 167208333) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide
PubChem CID167208333
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide
SMILESCCC1CCC(OCC2C(NS(C)=O)CCc3ccc(C#N)c(=O)n32)CC1
InChIInChI=1S/C20H29N3O3S/c1-3-14-4-9-17(10-5-14)26-13-19-18(22-27(2)25)11-8-16-7-6-15(12-21)20(24)23(16)19/h6-7,14,17-19,22H,3-5,8-11,13H2,1-2H3
InChIKeyWLHVOXKLFXMLPE-UHFFFAOYSA-N
XLogP2.44
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide?
The IUPAC name of N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide (CID 167208333) is N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide.
What is the SMILES notation for N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide?
The canonical SMILES for N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide is CCC1CCC(OCC2C(NS(C)=O)CCc3ccc(C#N)c(=O)n32)CC1.
What is the InChIKey of N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide?
The InChIKey is WLHVOXKLFXMLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-3-14-4-9-17(10-5-14)26-13-19-18(22-27(2)25)11-8-16-7-6-15(12-21)20(24)23(16)19/h6-7,14,17-19,22H,3-5,8-11,13H2,1-2H3.
What are the key properties of N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide?
N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide has a molecular weight of 391.54 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-cyano-4-[(4-ethylcyclohexyl)oxymethyl]-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfinamide is sourced from PubChem (CID 167208333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).