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

C28H40N2O3 — CID 4588405

IUPAC2-butyl-12a-methyl-8-(2-pyrrolidin-1-ylethoxy)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)CC2C3CCc4cc(OCCN5CCCC5)ccc4C3CCC2(C)C1=O
InChIInChI=1S/C28H40N2O3/c1-3-4-15-30-26(31)19-25-24-9-7-20-18-21(33-17-16-29-13-5-6-14-29)8-10-22(20)23(24)11-12-28(25,2)27(30)32/h8,10,18,23-25H,3-7,9,11-17,19H2,1-2H3
InChIKeyJEACMQIPSAMFPH-UHFFFAOYSA-N
MW452.64 g/mol
LogP4.78
Rot. Bonds7

About 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

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 (PubChem CID 4588405) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-butyl-12a-methyl-8-(2-pyrrolidin-1-ylethoxy)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
PubChem CID4588405
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Name2-butyl-12a-methyl-8-(2-pyrrolidin-1-ylethoxy)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)CC2C3CCc4cc(OCCN5CCCC5)ccc4C3CCC2(C)C1=O
InChIInChI=1S/C28H40N2O3/c1-3-4-15-30-26(31)19-25-24-9-7-20-18-21(33-17-16-29-13-5-6-14-29)8-10-22(20)23(24)11-12-28(25,2)27(30)32/h8,10,18,23-25H,3-7,9,11-17,19H2,1-2H3
InChIKeyJEACMQIPSAMFPH-UHFFFAOYSA-N
XLogP4.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-2-(2-piperidin-1-ylethyl)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 10573637
[(12aS)-12a-methyl-1,3-dioxo-2-propyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-8-yl] N-aminosulfamate
CID 71195738
(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
(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
(12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine
CID 143682116
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
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
(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
4-[[(8S,9R,13R,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]butanenitrile
CID 11890520
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1C(=O)CC2C3CCc4cc(OCCN5CCCC5)ccc4C3CCC2(C)C1=O.
What is the InChIKey of 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?
The InChIKey is JEACMQIPSAMFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-3-4-15-30-26(31)19-25-24-9-7-20-18-21(33-17-16-29-13-5-6-14-29)8-10-22(20)23(24)11-12-28(25,2)27(30)32/h8,10,18,23-25H,3-7,9,11-17,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 452.64 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4588405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).