[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide

C29H29BrN4O4 — CID 87438118

IUPAC[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3C=Cc3ccccc31)C2)Nc1ccncn1.[Br-]
InChIInChI=1S/C29H28N4O4.BrH/c34-27(32-26-11-14-30-19-31-26)18-33-15-12-22(13-16-33)25(17-33)37-28(35)29(36)23-7-3-1-5-20(23)9-10-21-6-2-4-8-24(21)29;/h1-11,14,19,22,25,36H,12-13,15-18H2;1H/t22?,25-,33?;/m0./s1
InChIKeyCDMHMRMIWHWWDG-VXVSYIRNSA-N
MW577.48 g/mol
LogP-0.01
Rot. Bonds5

About [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide

[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide (PubChem CID 87438118) has the molecular formula C29H29BrN4O4 and a molecular weight of 577.48 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide.

Molecular Properties

Compound Name[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide
PubChem CID87438118
Molecular FormulaC29H29BrN4O4
Molecular Weight577.48 g/mol
Exact Mass576.14
IUPAC Name[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3C=Cc3ccccc31)C2)Nc1ccncn1.[Br-]
InChIInChI=1S/C29H28N4O4.BrH/c34-27(32-26-11-14-30-19-31-26)18-33-15-12-22(13-16-33)25(17-33)37-28(35)29(36)23-7-3-1-5-20(23)9-10-21-6-2-4-8-24(21)29;/h1-11,14,19,22,25,36H,12-13,15-18H2;1H/t22?,25-,33?;/m0./s1
InChIKeyCDMHMRMIWHWWDG-VXVSYIRNSA-N
XLogP-0.01
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.48
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide?
The IUPAC name of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide (CID 87438118) is [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide.
What is the SMILES notation for [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide?
The canonical SMILES for [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3C=Cc3ccccc31)C2)Nc1ccncn1.[Br-].
What is the InChIKey of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide?
The InChIKey is CDMHMRMIWHWWDG-VXVSYIRNSA-N. The full InChI is InChI=1S/C29H28N4O4.BrH/c34-27(32-26-11-14-30-19-31-26)18-33-15-12-22(13-16-33)25(17-33)37-28(35)29(36)23-7-3-1-5-20(23)9-10-21-6-2-4-8-24(21)29;/h1-11,14,19,22,25,36H,12-13,15-18H2;1H/t22?,25-,33?;/m0./s1.
What are the key properties of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide?
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide has a molecular weight of 577.48 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide is sourced from PubChem (CID 87438118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).