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

C31H48N2O2 — CID 177381092

IUPAC1-[(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
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCCN2C(=O)C(C)(C)C
InChIInChI=1S/C31H48N2O2/c1-22-9-6-17-32(22)18-8-20-35-24-12-14-25-23(21-24)11-13-27-26(25)15-16-31(5)28(27)10-7-19-33(31)29(34)30(2,3)4/h12,14,21-22,26-28H,6-11,13,15-20H2,1-5H3/t22-,26-,27-,28+,31+/m1/s1
InChIKeyAOPVHRDNNHKHGD-CVCOIASMSA-N
MW480.74 g/mol
LogP6.42
Rot. Bonds5

About 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

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 (PubChem CID 177381092) has the molecular formula C31H48N2O2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID177381092
Molecular FormulaC31H48N2O2
Molecular Weight480.74 g/mol
Exact Mass480.37
IUPAC Name1-[(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
SMILESC[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCCN2C(=O)C(C)(C)C
InChIInChI=1S/C31H48N2O2/c1-22-9-6-17-32(22)18-8-20-35-24-12-14-25-23(21-24)11-13-27-26(25)15-16-31(5)28(27)10-7-19-33(31)29(34)30(2,3)4/h12,14,21-22,26-28H,6-11,13,15-20H2,1-5H3/t22-,26-,27-,28+,31+/m1/s1
InChIKeyAOPVHRDNNHKHGD-CVCOIASMSA-N
XLogP6.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
[(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone
CID 71528929
(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
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
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
(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
2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 59897428
(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
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
(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
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91751488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCCN2C(=O)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AOPVHRDNNHKHGD-CVCOIASMSA-N. The full InChI is InChI=1S/C31H48N2O2/c1-22-9-6-17-32(22)18-8-20-35-24-12-14-25-23(21-24)11-13-27-26(25)15-16-31(5)28(27)10-7-19-33(31)29(34)30(2,3)4/h12,14,21-22,26-28H,6-11,13,15-20H2,1-5H3/t22-,26-,27-,28+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 480.74 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177381092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).