(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C21H31N2O3+ — CID 11876803

IUPAC(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC=C(C)C4=C[C@@H]32)CC1
InChIInChI=1S/C21H30N2O3/c1-14-5-4-6-21(3)12-19-16(11-18(14)21)17(20(25)26-19)13-22-7-9-23(10-8-22)15(2)24/h5,11,16-17,19H,4,6-10,12-13H2,1-3H3/p+1/t16-,17-,19-,21-/m1/s1
InChIKeyUYSXNCFZCCQNEU-VGUOSERISA-O
MW359.49 g/mol
LogP0.97
Rot. Bonds2

About (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 11876803) has the molecular formula C21H31N2O3+ and a molecular weight of 359.49 g/mol. Its IUPAC name is (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID11876803
Molecular FormulaC21H31N2O3+
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC Name(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC=C(C)C4=C[C@@H]32)CC1
InChIInChI=1S/C21H30N2O3/c1-14-5-4-6-21(3)12-19-16(11-18(14)21)17(20(25)26-19)13-22-7-9-23(10-8-22)15(2)24/h5,11,16-17,19H,4,6-10,12-13H2,1-3H3/p+1/t16-,17-,19-,21-/m1/s1
InChIKeyUYSXNCFZCCQNEU-VGUOSERISA-O
XLogP0.97
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one 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

(3S,3aR,5S,8aR,9aR)-3-(((2-(diethylamino)ethyl)amino)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397016
(3S,3aR,8aR,9aR)-3-((3,3-dimethylpiperidin-1-yl)methyl)-5,8a-dimethyl-3,3a,8,8a,9,9a-hexahydronaphtho[2,3-b]furan-2(7H)-one
CID 16396950
5,8a-Dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3261048
3H-Naphtho[2,3-b]furan-2-one, 3-(3,3-dimethylpiperidin-1-ylmethyl)-5,8a-dimethyl-3a,7,8,8a,9,9a-hexahydro-
CID 3779534
(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 928103
(3R,3aR,8aR,9aR)-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 933681
ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazin-4-ium-1-carboxylate
CID 1427369
ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazine-1-carboxylate
CID 1427370
(3R,3aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 1748042
ethyl (3S)-1-[[(3R,3aR,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidin-1-ium-3-carboxylate
CID 1748186
ethyl (3R)-1-[[(3R,3aR,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidin-1-ium-3-carboxylate
CID 1748188
ethyl 4-[[(3R,3aR,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazin-4-ium-1-carboxylate
CID 1763645

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 11876803) is (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is CC(=O)N1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC=C(C)C4=C[C@@H]32)CC1.
What is the InChIKey of (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is UYSXNCFZCCQNEU-VGUOSERISA-O. The full InChI is InChI=1S/C21H30N2O3/c1-14-5-4-6-21(3)12-19-16(11-18(14)21)17(20(25)26-19)13-22-7-9-23(10-8-22)15(2)24/h5,11,16-17,19H,4,6-10,12-13H2,1-3H3/p+1/t16-,17-,19-,21-/m1/s1.
What are the key properties of (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 359.49 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 11876803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).