3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C13H26NO3P — CID 132581637

IUPAC3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCCOP(=O)(OCC)C1CC2CCCCC2CN1
InChIInChI=1S/C13H26NO3P/c1-3-16-18(15,17-4-2)13-9-11-7-5-6-8-12(11)10-14-13/h11-14H,3-10H2,1-2H3
InChIKeyNCZHTXSPNLXHLN-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.38
Rot. Bonds5

About 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 132581637) has the molecular formula C13H26NO3P and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID132581637
Molecular FormulaC13H26NO3P
Molecular Weight275.33 g/mol
Exact Mass275.17
IUPAC Name3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCCOP(=O)(OCC)C1CC2CCCCC2CN1
InChIInChI=1S/C13H26NO3P/c1-3-16-18(15,17-4-2)13-9-11-7-5-6-8-12(11)10-14-13/h11-14H,3-10H2,1-2H3
InChIKeyNCZHTXSPNLXHLN-UHFFFAOYSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-diethoxyphosphorylpyrrolidine
CID 10727017
(2R,6S)-2-diethoxyphosphoryl-6-methylpiperidine
CID 11402086
1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 11413916
ethoxy-[(2S,4S)-4-hydroxypyrrolidin-2-yl]phosphinic acid
CID 131026513
3-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 22981542
(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane
CID 51013263
(2S,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 53473105
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
CID 101403900
CID 101403900
N-diethoxyphosphorylcyclopentanamine
CID 14195307
methanol;3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 168977897
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 132581637) is 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CCOP(=O)(OCC)C1CC2CCCCC2CN1.
What is the InChIKey of 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is NCZHTXSPNLXHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO3P/c1-3-16-18(15,17-4-2)13-9-11-7-5-6-8-12(11)10-14-13/h11-14H,3-10H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 275.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 132581637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).