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

C21H34N2O4S — CID 175858786

IUPACN-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCCCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C)c(=O)n32)CC1
InChIInChI=1S/C21H34N2O4S/c1-4-5-16-7-11-18(12-8-16)27-14-20-19(22-28(3,25)26)13-10-17-9-6-15(2)21(24)23(17)20/h6,9,16,18-20,22H,4-5,7-8,10-14H2,1-3H3/t16?,18?,19-,20-/m0/s1
InChIKeyDJMZBIPNVDBFBX-QUDVFMAMSA-N
MW410.58 g/mol
LogP2.94
Rot. Bonds7

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

N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (PubChem CID 175858786) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
PubChem CID175858786
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC NameN-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCCCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C)c(=O)n32)CC1
InChIInChI=1S/C21H34N2O4S/c1-4-5-16-7-11-18(12-8-16)27-14-20-19(22-28(3,25)26)13-10-17-9-6-15(2)21(24)23(17)20/h6,9,16,18-20,22H,4-5,7-8,10-14H2,1-3H3/t16?,18?,19-,20-/m0/s1
InChIKeyDJMZBIPNVDBFBX-QUDVFMAMSA-N
XLogP2.94
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (CID 175858786) is N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is CCCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C)c(=O)n32)CC1.
What is the InChIKey of N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The InChIKey is DJMZBIPNVDBFBX-QUDVFMAMSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-4-5-16-7-11-18(12-8-16)27-14-20-19(22-28(3,25)26)13-10-17-9-6-15(2)21(24)23(17)20/h6,9,16,18-20,22H,4-5,7-8,10-14H2,1-3H3/t16?,18?,19-,20-/m0/s1.
What are the key properties of N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide has a molecular weight of 410.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 175858786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).