(1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline

C23H24NOP — CID 101474791

IUPAC(1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCC[C@H]1c2ccccc2CCN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24NOP/c1-2-23-22-16-10-9-11-19(22)17-18-24(23)26(25,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-16,23H,2,17-18H2,1H3/t23-/m0/s1
InChIKeyJDIOPQUXGKEOAM-QHCPKHFHSA-N
MW361.43 g/mol
LogP4.92
Rot. Bonds4

About (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline

(1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 101474791) has the molecular formula C23H24NOP and a molecular weight of 361.43 g/mol. Its IUPAC name is (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline
PubChem CID101474791
Molecular FormulaC23H24NOP
Molecular Weight361.43 g/mol
Exact Mass361.16
IUPAC Name(1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline
SMILESCC[C@H]1c2ccccc2CCN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24NOP/c1-2-23-22-16-10-9-11-19(22)17-18-24(23)26(25,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-16,23H,2,17-18H2,1H3/t23-/m0/s1
InChIKeyJDIOPQUXGKEOAM-QHCPKHFHSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54419181
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 67806132
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]formamide
CID 23333330
1-(fluoromethyl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 156774963
(2S)-2-butyl-1-diphenylphosphorylaziridine
CID 154729543

Frequently Asked Questions

What is the IUPAC name of (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline (CID 101474791) is (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline is CC[C@H]1c2ccccc2CCN1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JDIOPQUXGKEOAM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24NOP/c1-2-23-22-16-10-9-11-19(22)17-18-24(23)26(25,20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-16,23H,2,17-18H2,1H3/t23-/m0/s1.
What are the key properties of (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline?
(1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 361.43 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 101474791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).