(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide

C19H28N3O4+ — CID 11940336

IUPAC(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H27N3O4/c1-13(21-10-9-14-5-3-4-6-15(14)12-21)19(23)20-17-8-7-16(22(24)25)11-18(17)26-2/h7-8,11,13-15H,3-6,9-10,12H2,1-2H3,(H,20,23)/p+1/t13-,14-,15+/m0/s1
InChIKeyOPSRLCUZOPDGKY-SOUVJXGZSA-O
MW362.45 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide

(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide (PubChem CID 11940336) has the molecular formula C19H28N3O4+ and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
PubChem CID11940336
Molecular FormulaC19H28N3O4+
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Name(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H27N3O4/c1-13(21-10-9-14-5-3-4-6-15(14)12-21)19(23)20-17-8-7-16(22(24)25)11-18(17)26-2/h7-8,11,13-15H,3-6,9-10,12H2,1-2H3,(H,20,23)/p+1/t13-,14-,15+/m0/s1
InChIKeyOPSRLCUZOPDGKY-SOUVJXGZSA-O
XLogP2.03
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide with MolForge

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Related Compounds

ethyl (3R)-1-[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532159
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(2S)-N-(2-methoxy-4-nitrophenyl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
CID 11935303
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 98301037
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
1-[(E)-2-cyclopentylethenyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 108911715
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide (CID 11940336) is (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[NH+]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
The InChIKey is OPSRLCUZOPDGKY-SOUVJXGZSA-O. The full InChI is InChI=1S/C19H27N3O4/c1-13(21-10-9-14-5-3-4-6-15(14)12-21)19(23)20-17-8-7-16(22(24)25)11-18(17)26-2/h7-8,11,13-15H,3-6,9-10,12H2,1-2H3,(H,20,23)/p+1/t13-,14-,15+/m0/s1.
What are the key properties of (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide?
(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide has a molecular weight of 362.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 11940336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).