[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone

C19H26N2O5 — CID 9489998

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1OC
InChIInChI=1S/C19H26N2O5/c1-3-26-18-11-16(21(23)24)15(10-17(18)25-2)19(22)20-9-8-13-6-4-5-7-14(13)12-20/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1
InChIKeyZRHABMFNNOMDGL-UONOGXRCSA-N
MW362.43 g/mol
LogP3.65
Rot. Bonds5

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone (PubChem CID 9489998) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
PubChem CID9489998
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1OC
InChIInChI=1S/C19H26N2O5/c1-3-26-18-11-16(21(23)24)15(10-17(18)25-2)19(22)20-9-8-13-6-4-5-7-14(13)12-20/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1
InChIKeyZRHABMFNNOMDGL-UONOGXRCSA-N
XLogP3.65
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.65
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)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone 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)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 55915296
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 8847804
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(3aS,6aR)-2-(5-ethoxy-4-methoxy-2-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682237
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone (CID 9489998) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone is CCOc1cc([N+](=O)[O-])c(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1OC.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone?
The InChIKey is ZRHABMFNNOMDGL-UONOGXRCSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-3-26-18-11-16(21(23)24)15(10-17(18)25-2)19(22)20-9-8-13-6-4-5-7-14(13)12-20/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone has a molecular weight of 362.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 9489998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).