(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C23H32N2O2 — CID 6572885

IUPAC(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN(C)CCc1ccccn1
InChIInChI=1S/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-19,21H,6-7,9-10,12-15H2,1-3H3/t18-,19-,21-,23-/m1/s1
InChIKeyHVDXBYCQTJYUKM-LUBSMZHTSA-N
MW368.52 g/mol
LogP4.01
Rot. Bonds5

About (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 6572885) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID6572885
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN(C)CCc1ccccn1
InChIInChI=1S/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-19,21H,6-7,9-10,12-15H2,1-3H3/t18-,19-,21-,23-/m1/s1
InChIKeyHVDXBYCQTJYUKM-LUBSMZHTSA-N
XLogP4.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3R,3aS,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162911768
(3S,3aR,8aR,9aR)-3-[[ethyl-[(2S)-2-hydroxy-2-phenylpropyl]amino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11873740
5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3486633
(3R,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069398
5,8a-dimethyl-3-[(2-methylpropylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3715367
5,8a-dimethyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4966192
[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium
CID 7078320
(3R,3aS,8aR,9aR)-3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163078064
(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876698
(3R,3aS,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163064409
(1R,9S)-11-[[(3S,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99978606
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CID 79856114

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 6572885) is (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3CN(C)CCc1ccccn1.
What is the InChIKey of (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is HVDXBYCQTJYUKM-LUBSMZHTSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-19,21H,6-7,9-10,12-15H2,1-3H3/t18-,19-,21-,23-/m1/s1.
What are the key properties of (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 368.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 6572885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).