2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate

C26H28N2O6 — CID 162793506

IUPAC2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate
SMILESC/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2ccnc(N)c2)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C26H28N2O6/c1-4-17(8-10-29)24(31)34-25(2,3)26(14-16-7-9-28-22(27)11-16)15-19-12-18-5-6-23(30)32-20(18)13-21(19)33-26/h4-7,9,11-13,29H,8,10,14-15H2,1-3H3,(H2,27,28)/b17-4+/t26-/m0/s1
InChIKeyFXXXILWHRJTRFZ-KABJVABESA-N
MW464.52 g/mol
LogP3.34
Rot. Bonds7

About 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate

2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate (PubChem CID 162793506) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Name2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate
PubChem CID162793506
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate
SMILESC/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2ccnc(N)c2)Cc2cc3ccc(=O)oc3cc2O1
InChIInChI=1S/C26H28N2O6/c1-4-17(8-10-29)24(31)34-25(2,3)26(14-16-7-9-28-22(27)11-16)15-19-12-18-5-6-23(30)32-20(18)13-21(19)33-26/h4-7,9,11-13,29H,8,10,14-15H2,1-3H3,(H2,27,28)/b17-4+/t26-/m0/s1
InChIKeyFXXXILWHRJTRFZ-KABJVABESA-N
XLogP3.34
TPSA124.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate?
The IUPAC name of 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate (CID 162793506) is 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate.
What is the SMILES notation for 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate?
The canonical SMILES for 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate is C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2ccnc(N)c2)Cc2cc3ccc(=O)oc3cc2O1.
What is the InChIKey of 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate?
The InChIKey is FXXXILWHRJTRFZ-KABJVABESA-N. The full InChI is InChI=1S/C26H28N2O6/c1-4-17(8-10-29)24(31)34-25(2,3)26(14-16-7-9-28-22(27)11-16)15-19-12-18-5-6-23(30)32-20(18)13-21(19)33-26/h4-7,9,11-13,29H,8,10,14-15H2,1-3H3,(H2,27,28)/b17-4+/t26-/m0/s1.
What are the key properties of 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate?
2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate has a molecular weight of 464.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2-amino-4-pyridinyl)methyl]-7-oxo-3H-furo[3,2-g]chromen-2-yl]propan-2-yl (E)-2-(2-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 162793506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).