[2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

C40H40N3O6P — CID 10305435

IUPAC[2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESCN(C)c1ccc(/C=C/C(=O)N2CCC(N(C)C(=O)c3cc4ccccc4cc3C(=O)C(c3cccc4ccccc34)P(=O)(O)O)CC2)cc1
InChIInChI=1S/C40H40N3O6P/c1-41(2)31-18-15-27(16-19-31)17-20-37(44)43-23-21-32(22-24-43)42(3)40(46)36-26-30-11-5-4-10-29(30)25-35(36)38(45)39(50(47,48)49)34-14-8-12-28-9-6-7-13-33(28)34/h4-20,25-26,32,39H,21-24H2,1-3H3,(H2,47,48,49)/b20-17+
InChIKeyVWOCFMUZLORUNK-LVZFUZTISA-N
MW689.75 g/mol
LogP6.94
Rot. Bonds9

About [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

[2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (PubChem CID 10305435) has the molecular formula C40H40N3O6P and a molecular weight of 689.75 g/mol. Its IUPAC name is [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
PubChem CID10305435
Molecular FormulaC40H40N3O6P
Molecular Weight689.75 g/mol
Exact Mass689.27
IUPAC Name[2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESCN(C)c1ccc(/C=C/C(=O)N2CCC(N(C)C(=O)c3cc4ccccc4cc3C(=O)C(c3cccc4ccccc34)P(=O)(O)O)CC2)cc1
InChIInChI=1S/C40H40N3O6P/c1-41(2)31-18-15-27(16-19-31)17-20-37(44)43-23-21-32(22-24-43)42(3)40(46)36-26-30-11-5-4-10-29(30)25-35(36)38(45)39(50(47,48)49)34-14-8-12-28-9-6-7-13-33(28)34/h4-20,25-26,32,39H,21-24H2,1-3H3,(H2,47,48,49)/b20-17+
InChIKeyVWOCFMUZLORUNK-LVZFUZTISA-N
XLogP6.94
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.75
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (CID 10305435) is [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is CN(C)c1ccc(/C=C/C(=O)N2CCC(N(C)C(=O)c3cc4ccccc4cc3C(=O)C(c3cccc4ccccc34)P(=O)(O)O)CC2)cc1.
What is the InChIKey of [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The InChIKey is VWOCFMUZLORUNK-LVZFUZTISA-N. The full InChI is InChI=1S/C40H40N3O6P/c1-41(2)31-18-15-27(16-19-31)17-20-37(44)43-23-21-32(22-24-43)42(3)40(46)36-26-30-11-5-4-10-29(30)25-35(36)38(45)39(50(47,48)49)34-14-8-12-28-9-6-7-13-33(28)34/h4-20,25-26,32,39H,21-24H2,1-3H3,(H2,47,48,49)/b20-17+.
What are the key properties of [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
[2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid has a molecular weight of 689.75 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]piperidin-4-yl]-methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 10305435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).