(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C19H34N2O3 — CID 86273708

IUPAC(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCNC[C@H]1[C@@H]2CCC(=O)N[C@H]2CC[C@@H]1[C@@]1(C)CC[C@H](O)C[C@@H]1CO
InChIInChI=1S/C19H34N2O3/c1-19(8-7-13(23)9-12(19)11-22)16-4-5-17-14(15(16)10-20-2)3-6-18(24)21-17/h12-17,20,22-23H,3-11H2,1-2H3,(H,21,24)/t12-,13+,14+,15+,16+,17+,19+/m1/s1
InChIKeyNEDYEBOBFNLMHF-HRXJOKIYSA-N
MW338.49 g/mol
LogP1.29
Rot. Bonds4

About (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 86273708) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID86273708
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Name(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESCNC[C@H]1[C@@H]2CCC(=O)N[C@H]2CC[C@@H]1[C@@]1(C)CC[C@H](O)C[C@@H]1CO
InChIInChI=1S/C19H34N2O3/c1-19(8-7-13(23)9-12(19)11-22)16-4-5-17-14(15(16)10-20-2)3-6-18(24)21-17/h12-17,20,22-23H,3-11H2,1-2H3,(H,21,24)/t12-,13+,14+,15+,16+,17+,19+/m1/s1
InChIKeyNEDYEBOBFNLMHF-HRXJOKIYSA-N
XLogP1.29
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Related Compounds

azanium;(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-4-(methylaminomethyl)-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetate
CID 11177418
(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol
CID 66838145
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-ethylurea
CID 90423314
(1S,3S,4R)-4-[(4aR,5S,6S,8aS)-5-(hydroxymethyl)-1,4,4a,5,6,7,8,8a-octahydroindeno[2,1-d]pyrazol-6-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 86274678
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcyanamide
CID 86269918
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
(1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol
CID 86274433
N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-fluorobenzamide
CID 86267663
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 123360673

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 86273708) is (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is CNC[C@H]1[C@@H]2CCC(=O)N[C@H]2CC[C@@H]1[C@@]1(C)CC[C@H](O)C[C@@H]1CO.
What is the InChIKey of (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is NEDYEBOBFNLMHF-HRXJOKIYSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-19(8-7-13(23)9-12(19)11-22)16-4-5-17-14(15(16)10-20-2)3-6-18(24)21-17/h12-17,20,22-23H,3-11H2,1-2H3,(H,21,24)/t12-,13+,14+,15+,16+,17+,19+/m1/s1.
What are the key properties of (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 338.49 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 86273708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).