2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C29H48N2O3 — CID 155236488

IUPAC2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC[C@]12CC[C@H](C)CC1CC[C@@H]1C2CC[C@]2(C)[C@@H](C(=O)CN3CCN(C(C)=O)CC3)CC[C@@H]12
InChIInChI=1S/C29H48N2O3/c1-20-9-12-29(19-34-4)22(17-20)5-6-23-24-7-8-26(28(24,3)11-10-25(23)29)27(33)18-30-13-15-31(16-14-30)21(2)32/h20,22-26H,5-19H2,1-4H3/t20-,22?,23-,24-,25?,26+,28-,29+/m0/s1
InChIKeyQIWYRQUNBHBDFS-YIHZLPNASA-N
MW472.71 g/mol
LogP4.64
Rot. Bonds5

About 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 155236488) has the molecular formula C29H48N2O3 and a molecular weight of 472.71 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID155236488
Molecular FormulaC29H48N2O3
Molecular Weight472.71 g/mol
Exact Mass472.37
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC[C@]12CC[C@H](C)CC1CC[C@@H]1C2CC[C@]2(C)[C@@H](C(=O)CN3CCN(C(C)=O)CC3)CC[C@@H]12
InChIInChI=1S/C29H48N2O3/c1-20-9-12-29(19-34-4)22(17-20)5-6-23-24-7-8-26(28(24,3)11-10-25(23)29)27(33)18-30-13-15-31(16-14-30)21(2)32/h20,22-26H,5-19H2,1-4H3/t20-,22?,23-,24-,25?,26+,28-,29+/m0/s1
InChIKeyQIWYRQUNBHBDFS-YIHZLPNASA-N
XLogP4.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 138660943
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 144797556
1-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 142612776
N,N'-diamino-N-[2-[(3S,5S,8S,9S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]ethanimidamide
CID 155236525
2-[4-(hydroxymethyl)pyrazol-1-yl]-1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 145142707
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 145142726
1-[3,13-dimethyl-10-(propan-2-yloxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145142734
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-1-ylethanone
CID 144797617
ethane;1-[(17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-propan-2-yloxypyrazol-1-yl)ethanone
CID 145142681
ethane;1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyrazin-2-ylethanone
CID 144797388
1-[(3S,8S,10R,13S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-phosphanylbenzotriazol-2-yl)ethanone
CID 155236552

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 155236488) is 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COC[C@]12CC[C@H](C)CC1CC[C@@H]1C2CC[C@]2(C)[C@@H](C(=O)CN3CCN(C(C)=O)CC3)CC[C@@H]12.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is QIWYRQUNBHBDFS-YIHZLPNASA-N. The full InChI is InChI=1S/C29H48N2O3/c1-20-9-12-29(19-34-4)22(17-20)5-6-23-24-7-8-26(28(24,3)11-10-25(23)29)27(33)18-30-13-15-31(16-14-30)21(2)32/h20,22-26H,5-19H2,1-4H3/t20-,22?,23-,24-,25?,26+,28-,29+/m0/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 472.71 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 155236488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).