2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid

C17H23N2O7P — CID 89432113

IUPAC2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid
SMILESC=C(C)C(=O)NCCN1C(=O)C2C(C1=O)C1(CCP(=O)(O)O)C=CC2(C)O1
InChIInChI=1S/C17H23N2O7P/c1-10(2)13(20)18-7-8-19-14(21)11-12(15(19)22)17(6-9-27(23,24)25)5-4-16(11,3)26-17/h4-5,11-12H,1,6-9H2,2-3H3,(H,18,20)(H2,23,24,25)
InChIKeyKYGQQPVUUZDHSQ-UHFFFAOYSA-N
MW398.35 g/mol
LogP-0.05
Rot. Bonds7

About 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid

2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid (PubChem CID 89432113) has the molecular formula C17H23N2O7P and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid
PubChem CID89432113
Molecular FormulaC17H23N2O7P
Molecular Weight398.35 g/mol
Exact Mass398.12
IUPAC Name2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid
SMILESC=C(C)C(=O)NCCN1C(=O)C2C(C1=O)C1(CCP(=O)(O)O)C=CC2(C)O1
InChIInChI=1S/C17H23N2O7P/c1-10(2)13(20)18-7-8-19-14(21)11-12(15(19)22)17(6-9-27(23,24)25)5-4-16(11,3)26-17/h4-5,11-12H,1,6-9H2,2-3H3,(H,18,20)(H2,23,24,25)
InChIKeyKYGQQPVUUZDHSQ-UHFFFAOYSA-N
XLogP-0.05
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid (CID 89432113) is 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid is C=C(C)C(=O)NCCN1C(=O)C2C(C1=O)C1(CCP(=O)(O)O)C=CC2(C)O1.
What is the InChIKey of 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid?
The InChIKey is KYGQQPVUUZDHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2O7P/c1-10(2)13(20)18-7-8-19-14(21)11-12(15(19)22)17(6-9-27(23,24)25)5-4-16(11,3)26-17/h4-5,11-12H,1,6-9H2,2-3H3,(H,18,20)(H2,23,24,25).
What are the key properties of 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid?
2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid has a molecular weight of 398.35 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]ethylphosphonic acid is sourced from PubChem (CID 89432113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).