methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

C17H32NO6P — CID 19009207

IUPACmethyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESCCOP(=O)(CC1CCC2CN(C(=O)OC)C(OC)CC2C1)OCC
InChIInChI=1S/C17H32NO6P/c1-5-23-25(20,24-6-2)12-13-7-8-14-11-18(17(19)22-4)16(21-3)10-15(14)9-13/h13-16H,5-12H2,1-4H3
InChIKeyWYUBGFQAKGTAKC-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.73
Rot. Bonds7

About methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (PubChem CID 19009207) has the molecular formula C17H32NO6P and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
PubChem CID19009207
Molecular FormulaC17H32NO6P
Molecular Weight377.42 g/mol
Exact Mass377.20
IUPAC Namemethyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESCCOP(=O)(CC1CCC2CN(C(=O)OC)C(OC)CC2C1)OCC
InChIInChI=1S/C17H32NO6P/c1-5-23-25(20,24-6-2)12-13-7-8-14-11-18(17(19)22-4)16(21-3)10-15(14)9-13/h13-16H,5-12H2,1-4H3
InChIKeyWYUBGFQAKGTAKC-UHFFFAOYSA-N
XLogP3.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (CID 19009207) is methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is CCOP(=O)(CC1CCC2CN(C(=O)OC)C(OC)CC2C1)OCC.
What is the InChIKey of methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WYUBGFQAKGTAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32NO6P/c1-5-23-25(20,24-6-2)12-13-7-8-14-11-18(17(19)22-4)16(21-3)10-15(14)9-13/h13-16H,5-12H2,1-4H3.
What are the key properties of methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(diethoxyphosphorylmethyl)-3-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 19009207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).