3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid

C17H32NO6P — CID 67846269

IUPAC3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid
SMILESCCC(CC)([C@H]1CC[C@H]2CN(C(=O)OC)C(OC)C[C@H]2C1)P(=O)(O)O
InChIInChI=1S/C17H32NO6P/c1-5-17(6-2,25(20,21)22)14-8-7-12-11-18(16(19)24-4)15(23-3)10-13(12)9-14/h12-15H,5-11H2,1-4H3,(H2,20,21,22)/t12-,13+,14-,15?/m0/s1
InChIKeyOENASURAPGHGKM-MBOZISHXSA-N
MW377.42 g/mol
LogP3.20
Rot. Bonds5

About 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid

3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid (PubChem CID 67846269) has the molecular formula C17H32NO6P and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid
PubChem CID67846269
Molecular FormulaC17H32NO6P
Molecular Weight377.42 g/mol
Exact Mass377.20
IUPAC Name3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid
SMILESCCC(CC)([C@H]1CC[C@H]2CN(C(=O)OC)C(OC)C[C@H]2C1)P(=O)(O)O
InChIInChI=1S/C17H32NO6P/c1-5-17(6-2,25(20,21)22)14-8-7-12-11-18(16(19)24-4)15(23-3)10-13(12)9-14/h12-15H,5-11H2,1-4H3,(H2,20,21,22)/t12-,13+,14-,15?/m0/s1
InChIKeyOENASURAPGHGKM-MBOZISHXSA-N
XLogP3.20
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid with MolForge

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Related Compounds

methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 19009207
3-O-ethyl 2-O-methyl (3R,4aS,6R,8aS)-6-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 11779497
3-O-ethyl 2-O-methyl (3R,4aS,6S,8aS)-6-(diethoxyphosphorylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10342013
methyl 2-methoxyazetidine-1-carboxylate
CID 139914058
2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 22067624
3-O-ethyl 2-O-methyl (3S,4aR,8aS)-6-(2-cyanoethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 10567851
3-O-ethyl 2-O-methyl 6-(1-cyanoprop-1-en-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 57242391
3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22294119
6-(benzylamino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 22344476
3-O-ethyl 2-O-methyl 6-(cyanomethoxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 21198505
dimethyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11053097
methyl 3-ethyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 83848928

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid (CID 67846269) is 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid is CCC(CC)([C@H]1CC[C@H]2CN(C(=O)OC)C(OC)C[C@H]2C1)P(=O)(O)O.
What is the InChIKey of 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid?
The InChIKey is OENASURAPGHGKM-MBOZISHXSA-N. The full InChI is InChI=1S/C17H32NO6P/c1-5-17(6-2,25(20,21)22)14-8-7-12-11-18(16(19)24-4)15(23-3)10-13(12)9-14/h12-15H,5-11H2,1-4H3,(H2,20,21,22)/t12-,13+,14-,15?/m0/s1.
What are the key properties of 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid?
3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid has a molecular weight of 377.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6S,8aR)-3-methoxy-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67846269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).