2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide

C33H30N5O5P — CID 167276257

IUPAC2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESO=C(Cc1nccc2ccccc12)NCc1ccc(CNC(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(P)c1
InChIInChI=1S/C33H30N5O5P/c39-29-10-9-27(32(42)37-29)38-18-23-14-21(7-8-25(23)33(38)43)31(41)36-17-22-6-5-19(13-28(22)44)16-35-30(40)15-26-24-4-2-1-3-20(24)11-12-34-26/h1-8,11-14,27H,9-10,15-18,44H2,(H,35,40)(H,36,41)(H,37,39,42)
InChIKeyAREFRWDPWSTXTE-UHFFFAOYSA-N
MW607.61 g/mol
LogP2.29
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide

2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 167276257) has the molecular formula C33H30N5O5P and a molecular weight of 607.61 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
PubChem CID167276257
Molecular FormulaC33H30N5O5P
Molecular Weight607.61 g/mol
Exact Mass607.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
SMILESO=C(Cc1nccc2ccccc12)NCc1ccc(CNC(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(P)c1
InChIInChI=1S/C33H30N5O5P/c39-29-10-9-27(32(42)37-29)38-18-23-14-21(7-8-25(23)33(38)43)31(41)36-17-22-6-5-19(13-28(22)44)16-35-30(40)15-26-24-4-2-1-3-20(24)11-12-34-26/h1-8,11-14,27H,9-10,15-18,44H2,(H,35,40)(H,36,41)(H,37,39,42)
InChIKeyAREFRWDPWSTXTE-UHFFFAOYSA-N
XLogP2.29
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-naphthalen-1-ylacetyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167275669
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]quinoxaline-2-carboxamide
CID 168880034
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide
CID 168880101
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 24789038
2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[methyl(2-pyrido[2,3-b]indol-9-ylethyl)amino]methyl]phenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide
CID 167275798
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4-methylsulfonylbenzamide
CID 44538015
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957
N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166426269
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-4-indazol-1-ylbenzamide
CID 167780032

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide (CID 167276257) is 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide is O=C(Cc1nccc2ccccc12)NCc1ccc(CNC(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c(P)c1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide?
The InChIKey is AREFRWDPWSTXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N5O5P/c39-29-10-9-27(32(42)37-29)38-18-23-14-21(7-8-25(23)33(38)43)31(41)36-17-22-6-5-19(13-28(22)44)16-35-30(40)15-26-24-4-2-1-3-20(24)11-12-34-26/h1-8,11-14,27H,9-10,15-18,44H2,(H,35,40)(H,36,41)(H,37,39,42).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide?
2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 607.61 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-N-[[4-[[(2-isoquinolin-1-ylacetyl)amino]methyl]-2-phosphanylphenyl]methyl]-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 167276257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).