(5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

C16H18Br2N4O4 — CID 163049905

IUPAC(5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILESCOC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1cnc[nH]1)=NO2
InChIInChI=1S/C16H18Br2N4O4/c1-25-13-10(17)5-16(14(23)12(13)18)6-11(22-26-16)15(24)20-4-2-3-9-7-19-8-21-9/h5,7-8,14,23H,2-4,6H2,1H3,(H,19,21)(H,20,24)/t14-,16+/m0/s1
InChIKeyFAFYRYIJAJPCTK-GOEBONIOSA-N
MW490.15 g/mol
LogP1.88
Rot. Bonds6

About (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

(5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (PubChem CID 163049905) has the molecular formula C16H18Br2N4O4 and a molecular weight of 490.15 g/mol. Its IUPAC name is (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

Molecular Properties

Compound Name(5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID163049905
Molecular FormulaC16H18Br2N4O4
Molecular Weight490.15 g/mol
Exact Mass487.97
IUPAC Name(5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILESCOC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1cnc[nH]1)=NO2
InChIInChI=1S/C16H18Br2N4O4/c1-25-13-10(17)5-16(14(23)12(13)18)6-11(22-26-16)15(24)20-4-2-3-9-7-19-8-21-9/h5,7-8,14,23H,2-4,6H2,1H3,(H,19,21)(H,20,24)/t14-,16+/m0/s1
InChIKeyFAFYRYIJAJPCTK-GOEBONIOSA-N
XLogP1.88
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.15
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?
The IUPAC name of (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (CID 163049905) is (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.
What is the SMILES notation for (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?
The canonical SMILES for (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCc1cnc[nH]1)=NO2.
What is the InChIKey of (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?
The InChIKey is FAFYRYIJAJPCTK-GOEBONIOSA-N. The full InChI is InChI=1S/C16H18Br2N4O4/c1-25-13-10(17)5-16(14(23)12(13)18)6-11(22-26-16)15(24)20-4-2-3-9-7-19-8-21-9/h5,7-8,14,23H,2-4,6H2,1H3,(H,19,21)(H,20,24)/t14-,16+/m0/s1.
What are the key properties of (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?
(5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide has a molecular weight of 490.15 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-7,9-dibromo-6-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 163049905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).