(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline

C26H40N2O — CID 177381087

IUPAC(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline
SMILESCN1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCCC5)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C26H40N2O/c1-26-13-12-23-22-11-9-21(29-18-6-17-28-15-3-4-16-28)19-20(22)8-10-24(23)25(26)7-5-14-27(26)2/h9,11,19,23-25H,3-8,10,12-18H2,1-2H3/t23-,24-,25+,26+/m1/s1
InChIKeyVNBSAYRFSTXGPS-XPGKHFPBSA-N
MW396.62 g/mol
LogP5.09
Rot. Bonds5

About (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline

(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline (PubChem CID 177381087) has the molecular formula C26H40N2O and a molecular weight of 396.62 g/mol. Its IUPAC name is (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline.

Molecular Properties

Compound Name(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline
PubChem CID177381087
Molecular FormulaC26H40N2O
Molecular Weight396.62 g/mol
Exact Mass396.31
IUPAC Name(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline
SMILESCN1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCCC5)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C26H40N2O/c1-26-13-12-23-22-11-9-21(29-18-6-17-28-15-3-4-16-28)19-20(22)8-10-24(23)25(26)7-5-14-27(26)2/h9,11,19,23-25H,3-8,10,12-18H2,1-2H3/t23-,24-,25+,26+/m1/s1
InChIKeyVNBSAYRFSTXGPS-XPGKHFPBSA-N
XLogP5.09
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline with MolForge

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Related Compounds

1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine
CID 171346831
(4aR,4bR,10bS,12aS)-1,12a-dimethyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]quinolin-2-one
CID 177381109
2-butyl-12a-methyl-8-(2-pyrrolidin-1-ylethoxy)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 4588405
1-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 177381092
(13S,17S)-13-methyl-3-(2-piperazin-1-ylethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11269132
1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one
CID 155549506
(8R,9S,13S,14S)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307
(16E)-13-methyl-3-(2-pyrrolidin-1-ylethoxy)-16-[(3,4,5-trimethoxyphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 6512473
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525
tert-butyl 4-[3-[[(8R,9S,13S,14S,17S)-17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]piperazine-1-carboxylate
CID 176846520
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline?
The IUPAC name of (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline (CID 177381087) is (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline.
What is the SMILES notation for (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline?
The canonical SMILES for (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline is CN1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCCC5)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline?
The InChIKey is VNBSAYRFSTXGPS-XPGKHFPBSA-N. The full InChI is InChI=1S/C26H40N2O/c1-26-13-12-23-22-11-9-21(29-18-6-17-28-15-3-4-16-28)19-20(22)8-10-24(23)25(26)7-5-14-27(26)2/h9,11,19,23-25H,3-8,10,12-18H2,1-2H3/t23-,24-,25+,26+/m1/s1.
What are the key properties of (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline?
(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline has a molecular weight of 396.62 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline is sourced from PubChem (CID 177381087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).