5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C26H30N4O6 — CID 119081301

IUPAC5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILES[C-]#[N+]c1cnc(C(O)CN2C3COCC2CN(C[C@H](O)c2ccc4c(c2C)COC4=O)C3)cc1OC
InChIInChI=1S/C26H30N4O6/c1-15-18(4-5-19-20(15)14-36-26(19)33)23(31)10-29-8-16-12-35-13-17(9-29)30(16)11-24(32)21-6-25(34-3)22(27-2)7-28-21/h4-7,16-17,23-24,31-32H,8-14H2,1,3H3/t16?,17?,23-,24?/m0/s1
InChIKeyDJOOQYOJZQPHPJ-QGYKUFLQSA-N
MW494.55 g/mol
LogP1.77
Rot. Bonds7

About 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 119081301) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID119081301
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILES[C-]#[N+]c1cnc(C(O)CN2C3COCC2CN(C[C@H](O)c2ccc4c(c2C)COC4=O)C3)cc1OC
InChIInChI=1S/C26H30N4O6/c1-15-18(4-5-19-20(15)14-36-26(19)33)23(31)10-29-8-16-12-35-13-17(9-29)30(16)11-24(32)21-6-25(34-3)22(27-2)7-28-21/h4-7,16-17,23-24,31-32H,8-14H2,1,3H3/t16?,17?,23-,24?/m0/s1
InChIKeyDJOOQYOJZQPHPJ-QGYKUFLQSA-N
XLogP1.77
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 119081301) is 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is [C-]#[N+]c1cnc(C(O)CN2C3COCC2CN(C[C@H](O)c2ccc4c(c2C)COC4=O)C3)cc1OC.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is DJOOQYOJZQPHPJ-QGYKUFLQSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-15-18(4-5-19-20(15)14-36-26(19)33)23(31)10-29-8-16-12-35-13-17(9-29)30(16)11-24(32)21-6-25(34-3)22(27-2)7-28-21/h4-7,16-17,23-24,31-32H,8-14H2,1,3H3/t16?,17?,23-,24?/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 494.55 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[9-[2-hydroxy-2-(5-isocyano-4-methoxy-2-pyridinyl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 119081301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).