N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide

C21H34N2O5S — CID 165387781

IUPACN-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCOC1CCC(OC[C@H]2[C@@H](NS(=O)(=O)CC)CCc3ccc(C)c(=O)n32)CC1
InChIInChI=1S/C21H34N2O5S/c1-4-27-17-9-11-18(12-10-17)28-14-20-19(22-29(25,26)5-2)13-8-16-7-6-15(3)21(24)23(16)20/h6-7,17-20,22H,4-5,8-14H2,1-3H3/t17?,18?,19-,20-/m0/s1
InChIKeyGCLQOAJAMSJJOX-GUMHCPJTSA-N
MW426.58 g/mol
LogP2.32
Rot. Bonds8

About N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide

N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (PubChem CID 165387781) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
PubChem CID165387781
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC NameN-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide
SMILESCCOC1CCC(OC[C@H]2[C@@H](NS(=O)(=O)CC)CCc3ccc(C)c(=O)n32)CC1
InChIInChI=1S/C21H34N2O5S/c1-4-27-17-9-11-18(12-10-17)28-14-20-19(22-29(25,26)5-2)13-8-16-7-6-15(3)21(24)23(16)20/h6-7,17-20,22H,4-5,8-14H2,1-3H3/t17?,18?,19-,20-/m0/s1
InChIKeyGCLQOAJAMSJJOX-GUMHCPJTSA-N
XLogP2.32
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide (CID 165387781) is N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is CCOC1CCC(OC[C@H]2[C@@H](NS(=O)(=O)CC)CCc3ccc(C)c(=O)n32)CC1.
What is the InChIKey of N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
The InChIKey is GCLQOAJAMSJJOX-GUMHCPJTSA-N. The full InChI is InChI=1S/C21H34N2O5S/c1-4-27-17-9-11-18(12-10-17)28-14-20-19(22-29(25,26)5-2)13-8-16-7-6-15(3)21(24)23(16)20/h6-7,17-20,22H,4-5,8-14H2,1-3H3/t17?,18?,19-,20-/m0/s1.
What are the key properties of N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide?
N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide has a molecular weight of 426.58 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(4-ethoxycyclohexyl)oxymethyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]ethanesulfonamide is sourced from PubChem (CID 165387781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).