9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

C31H33N2O2P — CID 143631738

IUPAC9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESC=C(CN1CCCC2(C1)OC(=O)C(c1ccc(-c3ccccc3)c(C)c1)=C2P)NCc1ccccc1
InChIInChI=1S/C31H33N2O2P/c1-22-18-26(14-15-27(22)25-12-7-4-8-13-25)28-29(36)31(35-30(28)34)16-9-17-33(21-31)20-23(2)32-19-24-10-5-3-6-11-24/h3-8,10-15,18,32H,2,9,16-17,19-21,36H2,1H3
InChIKeyYLGUOGBMGZMAHT-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.94
Rot. Bonds7

About 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (PubChem CID 143631738) has the molecular formula C31H33N2O2P and a molecular weight of 496.59 g/mol. Its IUPAC name is 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
PubChem CID143631738
Molecular FormulaC31H33N2O2P
Molecular Weight496.59 g/mol
Exact Mass496.23
IUPAC Name9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESC=C(CN1CCCC2(C1)OC(=O)C(c1ccc(-c3ccccc3)c(C)c1)=C2P)NCc1ccccc1
InChIInChI=1S/C31H33N2O2P/c1-22-18-26(14-15-27(22)25-12-7-4-8-13-25)28-29(36)31(35-30(28)34)16-9-17-33(21-31)20-23(2)32-19-24-10-5-3-6-11-24/h3-8,10-15,18,32H,2,9,16-17,19-21,36H2,1H3
InChIKeyYLGUOGBMGZMAHT-UHFFFAOYSA-N
XLogP5.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.94
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

2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide
CID 59293074
2-[3-[3-chloro-4-(3-methylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide
CID 143631700
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[[4-(methanesulfonamido)phenyl]methyl]acetamide
CID 59293138
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 59159842
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 59293084
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(cyclohexylmethyl)acetamide
CID 59293146
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide
CID 59159674
N-[(4-methylphenyl)methyl]-2-(2-oxo-4-phenyl-5,6,7,8-tetrahydroquinolin-1-yl)acetamide
CID 5008287
N-benzyl-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetamide
CID 164696517
N-benzylbut-1-en-2-amine
CID 12705420
(3S)-1-[2-(benzylamino)-2-oxoethyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
CID 97155939
N-[(3-fluoro-4-methylphenyl)methyl]-2-(3-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 115874067

Frequently Asked Questions

What is the IUPAC name of 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (CID 143631738) is 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is C=C(CN1CCCC2(C1)OC(=O)C(c1ccc(-c3ccccc3)c(C)c1)=C2P)NCc1ccccc1.
What is the InChIKey of 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is YLGUOGBMGZMAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2O2P/c1-22-18-26(14-15-27(22)25-12-7-4-8-13-25)28-29(36)31(35-30(28)34)16-9-17-33(21-31)20-23(2)32-19-24-10-5-3-6-11-24/h3-8,10-15,18,32H,2,9,16-17,19-21,36H2,1H3.
What are the key properties of 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 496.59 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(benzylamino)prop-2-enyl]-3-(3-methyl-4-phenylphenyl)-4-phosphanyl-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 143631738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).