N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide

C12H15BrN4O4 — CID 10666152

IUPACN-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESCO[C@@]12C[C@H](CNC(=O)c3cc(Br)c[nH]3)O[C@@H]1NC(=O)N2
InChIInChI=1S/C12H15BrN4O4/c1-20-12-3-7(21-10(12)16-11(19)17-12)5-15-9(18)8-2-6(13)4-14-8/h2,4,7,10,14H,3,5H2,1H3,(H,15,18)(H2,16,17,19)/t7-,10+,12+/m1/s1
InChIKeyWRJYHSZMHSXLMX-VHRDEZTHSA-N
MW359.18 g/mol
LogP0.28
Rot. Bonds4

About N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 10666152) has the molecular formula C12H15BrN4O4 and a molecular weight of 359.18 g/mol. Its IUPAC name is N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID10666152
Molecular FormulaC12H15BrN4O4
Molecular Weight359.18 g/mol
Exact Mass358.03
IUPAC NameN-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESCO[C@@]12C[C@H](CNC(=O)c3cc(Br)c[nH]3)O[C@@H]1NC(=O)N2
InChIInChI=1S/C12H15BrN4O4/c1-20-12-3-7(21-10(12)16-11(19)17-12)5-15-9(18)8-2-6(13)4-14-8/h2,4,7,10,14H,3,5H2,1H3,(H,15,18)(H2,16,17,19)/t7-,10+,12+/m1/s1
InChIKeyWRJYHSZMHSXLMX-VHRDEZTHSA-N
XLogP0.28
TPSA104.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 10666152) is N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide is CO[C@@]12C[C@H](CNC(=O)c3cc(Br)c[nH]3)O[C@@H]1NC(=O)N2.
What is the InChIKey of N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is WRJYHSZMHSXLMX-VHRDEZTHSA-N. The full InChI is InChI=1S/C12H15BrN4O4/c1-20-12-3-7(21-10(12)16-11(19)17-12)5-15-9(18)8-2-6(13)4-14-8/h2,4,7,10,14H,3,5H2,1H3,(H,15,18)(H2,16,17,19)/t7-,10+,12+/m1/s1.
What are the key properties of N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 359.18 g/mol, XLogP of 0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,5R,6aS)-6a-methoxy-2-oxo-3,3a,5,6-tetrahydro-1H-furo[2,3-d]imidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10666152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).