1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol

C22H41ClN2O2 — CID 163119785

IUPAC1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
SMILESCNC(C)(C)C1CCC(C)(C2CCC(C)(NC)C3CCC(C)(O)C(Cl)C32)O1
InChIInChI=1S/C22H41ClN2O2/c1-19(2,24-6)16-10-13-22(5,27-16)15-8-11-20(3,25-7)14-9-12-21(4,26)18(23)17(14)15/h14-18,24-26H,8-13H2,1-7H3
InChIKeyBCMWNJKZCOJCHP-UHFFFAOYSA-N
MW401.04 g/mol
LogP3.69
Rot. Bonds4

About 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol

1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol (PubChem CID 163119785) has the molecular formula C22H41ClN2O2 and a molecular weight of 401.04 g/mol. Its IUPAC name is 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
PubChem CID163119785
Molecular FormulaC22H41ClN2O2
Molecular Weight401.04 g/mol
Exact Mass400.29
IUPAC Name1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
SMILESCNC(C)(C)C1CCC(C)(C2CCC(C)(NC)C3CCC(C)(O)C(Cl)C32)O1
InChIInChI=1S/C22H41ClN2O2/c1-19(2,24-6)16-10-13-22(5,27-16)15-8-11-20(3,25-7)14-9-12-21(4,26)18(23)17(14)15/h14-18,24-26H,8-13H2,1-7H3
InChIKeyBCMWNJKZCOJCHP-UHFFFAOYSA-N
XLogP3.69
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.04
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol with MolForge

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Related Compounds

(1R,2R,4aS,5S,8S)-1,5-diisocyano-8-[(2R,5S)-5-(2-isocyanopropan-2-yl)-2-methyloxolan-2-yl]-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol
CID 23425201
2-[(2S,5R)-5-[(1S,4aS,7R,8R,8aS)-7-hydroxy-8-isothiocyanato-7-methyl-4-methylidene-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methylazanide
CID 163119265
2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium
CID 163170280
N-[(1S,4S,4aS,5R,6R,8aS)-5-amino-4-[(2R,5S)-5-chloro-2,6,6-trimethyloxan-2-yl]-6-hydroxy-1,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 66560335
N-[2-[(2R,5S)-5-[(1R,4R,4aS,8aR)-4-isocyano-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl]formamide
CID 15818237
4,9,12,12-tetramethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-ol
CID 5024745
7-(2-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162870708
1,3,3,7-tetramethyl-2-oxabicyclo[2.2.1]heptane
CID 556904
(1R,4R,7R,11S)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-ol
CID 162912305
(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124928693
(5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522754
(5S,8R,9S,10R,13S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124522756

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The IUPAC name of 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol (CID 163119785) is 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The canonical SMILES for 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol is CNC(C)(C)C1CCC(C)(C2CCC(C)(NC)C3CCC(C)(O)C(Cl)C32)O1.
What is the InChIKey of 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
The InChIKey is BCMWNJKZCOJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClN2O2/c1-19(2,24-6)16-10-13-22(5,27-16)15-8-11-20(3,25-7)14-9-12-21(4,26)18(23)17(14)15/h14-18,24-26H,8-13H2,1-7H3.
What are the key properties of 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol?
1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol has a molecular weight of 401.04 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,5-dimethyl-5-(methylamino)-8-[2-methyl-5-[2-(methylamino)propan-2-yl]oxolan-2-yl]-1,3,4,4a,6,7,8,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 163119785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).