4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide

C16H31N3O — CID 102727993

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide
SMILESCNC(C)(CC(C)N1CCC[C@H]2CCCC[C@H]21)C(N)=O
InChIInChI=1S/C16H31N3O/c1-12(11-16(2,18-3)15(17)20)19-10-6-8-13-7-4-5-9-14(13)19/h12-14,18H,4-11H2,1-3H3,(H2,17,20)/t12?,13-,14-,16?/m1/s1
InChIKeyNHOLNYYUWBNOGE-MYMJJRTCSA-N
MW281.44 g/mol
LogP1.88
Rot. Bonds5

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide (PubChem CID 102727993) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide
PubChem CID102727993
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide
SMILESCNC(C)(CC(C)N1CCC[C@H]2CCCC[C@H]21)C(N)=O
InChIInChI=1S/C16H31N3O/c1-12(11-16(2,18-3)15(17)20)19-10-6-8-13-7-4-5-9-14(13)19/h12-14,18H,4-11H2,1-3H3,(H2,17,20)/t12?,13-,14-,16?/m1/s1
InChIKeyNHOLNYYUWBNOGE-MYMJJRTCSA-N
XLogP1.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide (CID 102727993) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide is CNC(C)(CC(C)N1CCC[C@H]2CCCC[C@H]21)C(N)=O.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide?
The InChIKey is NHOLNYYUWBNOGE-MYMJJRTCSA-N. The full InChI is InChI=1S/C16H31N3O/c1-12(11-16(2,18-3)15(17)20)19-10-6-8-13-7-4-5-9-14(13)19/h12-14,18H,4-11H2,1-3H3,(H2,17,20)/t12?,13-,14-,16?/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide has a molecular weight of 281.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 102727993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).