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

C21H34N2O4S — CID 175858836

IUPACN-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C(C)C)c(=O)n32)CC1
InChIInChI=1S/C21H34N2O4S/c1-14(2)18-11-7-16-8-12-19(22-28(4,25)26)20(23(16)21(18)24)13-27-17-9-5-15(3)6-10-17/h7,11,14-15,17,19-20,22H,5-6,8-10,12-13H2,1-4H3/t15?,17?,19-,20-/m0/s1
InChIKeyGAAQAGGZNKZUJA-YHZLUUAOSA-N
MW410.58 g/mol
LogP2.97
Rot. Bonds6

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

N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (PubChem CID 175858836) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
PubChem CID175858836
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC NameN-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C(C)C)c(=O)n32)CC1
InChIInChI=1S/C21H34N2O4S/c1-14(2)18-11-7-16-8-12-19(22-28(4,25)26)20(23(16)21(18)24)13-27-17-9-5-15(3)6-10-17/h7,11,14-15,17,19-20,22H,5-6,8-10,12-13H2,1-4H3/t15?,17?,19-,20-/m0/s1
InChIKeyGAAQAGGZNKZUJA-YHZLUUAOSA-N
XLogP2.97
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (CID 175858836) is N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is CC1CCC(OC[C@H]2[C@@H](NS(C)(=O)=O)CCc3ccc(C(C)C)c(=O)n32)CC1.
What is the InChIKey of N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The InChIKey is GAAQAGGZNKZUJA-YHZLUUAOSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-14(2)18-11-7-16-8-12-19(22-28(4,25)26)20(23(16)21(18)24)13-27-17-9-5-15(3)6-10-17/h7,11,14-15,17,19-20,22H,5-6,8-10,12-13H2,1-4H3/t15?,17?,19-,20-/m0/s1.
What are the key properties of N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide has a molecular weight of 410.58 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(4-methylcyclohexyl)oxymethyl]-6-oxo-7-propan-2-yl-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 175858836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).