(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C18H24N2O4 — CID 51565111

IUPAC(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cc2c(c(CN3CC[C@@H]4CCCC[C@@H]4C3)c1)OCOC2
InChIInChI=1S/C18H24N2O4/c21-20(22)17-7-15(18-16(8-17)11-23-12-24-18)10-19-6-5-13-3-1-2-4-14(13)9-19/h7-8,13-14H,1-6,9-12H2/t13-,14+/m0/s1
InChIKeyOWNFGBDPRXJRJZ-UONOGXRCSA-N
MW332.40 g/mol
LogP3.47
Rot. Bonds3

About (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 51565111) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID51565111
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=[N+]([O-])c1cc2c(c(CN3CC[C@@H]4CCCC[C@@H]4C3)c1)OCOC2
InChIInChI=1S/C18H24N2O4/c21-20(22)17-7-15(18-16(8-17)11-23-12-24-18)10-19-6-5-13-3-1-2-4-14(13)9-19/h7-8,13-14H,1-6,9-12H2/t13-,14+/m0/s1
InChIKeyOWNFGBDPRXJRJZ-UONOGXRCSA-N
XLogP3.47
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
(4aR,8aR)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 124838924
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 86909004
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24618047
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55355616

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 51565111) is (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=[N+]([O-])c1cc2c(c(CN3CC[C@@H]4CCCC[C@@H]4C3)c1)OCOC2.
What is the InChIKey of (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is OWNFGBDPRXJRJZ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N2O4/c21-20(22)17-7-15(18-16(8-17)11-23-12-24-18)10-19-6-5-13-3-1-2-4-14(13)9-19/h7-8,13-14H,1-6,9-12H2/t13-,14+/m0/s1.
What are the key properties of (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 332.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 51565111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).