2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid

C25H37NO4 — CID 163124934

IUPAC2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
SMILESCC(=O)OCC1(C)CCCC2(C)C1CCC1(C)C3=C(CCC12)CN(CC(=O)O)C=C3
InChIInChI=1S/C25H37NO4/c1-17(27)30-16-23(2)10-5-11-25(4)20(23)8-12-24(3)19-9-13-26(15-22(28)29)14-18(19)6-7-21(24)25/h9,13,20-21H,5-8,10-12,14-16H2,1-4H3,(H,28,29)
InChIKeyCXTSGZSYYDXXBX-UHFFFAOYSA-N
MW415.57 g/mol
LogP4.78
Rot. Bonds4

About 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid

2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid (PubChem CID 163124934) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
PubChem CID163124934
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
SMILESCC(=O)OCC1(C)CCCC2(C)C1CCC1(C)C3=C(CCC12)CN(CC(=O)O)C=C3
InChIInChI=1S/C25H37NO4/c1-17(27)30-16-23(2)10-5-11-25(4)20(23)8-12-24(3)19-9-13-26(15-22(28)29)14-18(19)6-7-21(24)25/h9,13,20-21H,5-8,10-12,14-16H2,1-4H3,(H,28,29)
InChIKeyCXTSGZSYYDXXBX-UHFFFAOYSA-N
XLogP4.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163058384
[(5aS,7aR,8S,11aR,11bR,13aS)-8,11a,13a-trimethyl-1-oxo-3,4,5,5a,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 132561166
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 56945476
2-[8-(acetyloxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethyl acetate
CID 78200737

Frequently Asked Questions

What is the IUPAC name of 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid (CID 163124934) is 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid is CC(=O)OCC1(C)CCCC2(C)C1CCC1(C)C3=C(CCC12)CN(CC(=O)O)C=C3.
What is the InChIKey of 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid?
The InChIKey is CXTSGZSYYDXXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-17(27)30-16-23(2)10-5-11-25(4)20(23)8-12-24(3)19-9-13-26(15-22(28)29)14-18(19)6-7-21(24)25/h9,13,20-21H,5-8,10-12,14-16H2,1-4H3,(H,28,29).
What are the key properties of 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid?
2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid has a molecular weight of 415.57 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 163124934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).