(3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C11H20N2O — CID 52908076

IUPAC(3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESC[C@@H]1CC[C@@H]2NC(=O)[C@@H](CN)C[C@@H]2C1
InChIInChI=1S/C11H20N2O/c1-7-2-3-10-8(4-7)5-9(6-12)11(14)13-10/h7-10H,2-6,12H2,1H3,(H,13,14)/t7-,8+,9-,10+/m1/s1
InChIKeyNQJRCGSIQBCYRW-RGOKHQFPSA-N
MW196.29 g/mol
LogP0.89
Rot. Bonds1

About (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

(3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 52908076) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID52908076
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESC[C@@H]1CC[C@@H]2NC(=O)[C@@H](CN)C[C@@H]2C1
InChIInChI=1S/C11H20N2O/c1-7-2-3-10-8(4-7)5-9(6-12)11(14)13-10/h7-10H,2-6,12H2,1H3,(H,13,14)/t7-,8+,9-,10+/m1/s1
InChIKeyNQJRCGSIQBCYRW-RGOKHQFPSA-N
XLogP0.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Related Compounds

3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 54595436
4-tert-butyl-N-[2-(7-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)ethyl]benzamide
CID 78342584
3-(3-aminopropyl)-6-methylpiperidin-2-one
CID 170552046
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 70336035
5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2,1-benzothiazole 2,2-dioxide
CID 59254833
(3R,6R)-3-ethyl-6-methylpiperidin-2-one
CID 122155636
3-(aminomethyl)pyrrolidin-2-one;hydrochloride
CID 77340123
3-[2-(aminomethyl)-5-methylcyclohexyl]imidazolidine-2,4-dione
CID 43428498
4-[2-(aminomethyl)-5-methylcyclohexyl]-3-methylpiperazin-2-one
CID 55215919
(3R,5S)-5-methyl-3-prop-2-enylpyrrolidin-2-one
CID 55300790
(2R,7R)-2,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751840
(3R,6R)-3-amino-6-methylazepan-2-one
CID 129453135

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 52908076) is (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is C[C@@H]1CC[C@@H]2NC(=O)[C@@H](CN)C[C@@H]2C1.
What is the InChIKey of (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is NQJRCGSIQBCYRW-RGOKHQFPSA-N. The full InChI is InChI=1S/C11H20N2O/c1-7-2-3-10-8(4-7)5-9(6-12)11(14)13-10/h7-10H,2-6,12H2,1H3,(H,13,14)/t7-,8+,9-,10+/m1/s1.
What are the key properties of (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
(3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 196.29 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6R,8aS)-3-(aminomethyl)-6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 52908076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).