[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium

C28H37N4O3+ — CID 163481848

IUPAC[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium
SMILESC#[N+][C@@]12CC[C@@H](C[C@@H](n3c(=O)c(C(=O)O)nc4ccccc43)C1)N2C1CCCCCCCCCC1
InChIInChI=1S/C28H36N4O3/c1-29-28-17-16-21(32(28)20-12-8-6-4-2-3-5-7-9-13-20)18-22(19-28)31-24-15-11-10-14-23(24)30-25(26(31)33)27(34)35/h1,10-11,14-15,20-22H,2-9,12-13,16-19H2/p+1/t21-,22+,28+/m0/s1
InChIKeyYJDICGKUEWHOFI-PFPZSTESSA-O
MW477.63 g/mol
LogP5.84
Rot. Bonds3

About [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium

[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium (PubChem CID 163481848) has the molecular formula C28H37N4O3+ and a molecular weight of 477.63 g/mol. Its IUPAC name is [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium
PubChem CID163481848
Molecular FormulaC28H37N4O3+
Molecular Weight477.63 g/mol
Exact Mass477.29
IUPAC Name[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium
SMILESC#[N+][C@@]12CC[C@@H](C[C@@H](n3c(=O)c(C(=O)O)nc4ccccc43)C1)N2C1CCCCCCCCCC1
InChIInChI=1S/C28H36N4O3/c1-29-28-17-16-21(32(28)20-12-8-6-4-2-3-5-7-9-13-20)18-22(19-28)31-24-15-11-10-14-23(24)30-25(26(31)33)27(34)35/h1,10-11,14-15,20-22H,2-9,12-13,16-19H2/p+1/t21-,22+,28+/m0/s1
InChIKeyYJDICGKUEWHOFI-PFPZSTESSA-O
XLogP5.84
TPSA79.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium?
The IUPAC name of [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium (CID 163481848) is [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium.
What is the SMILES notation for [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium?
The canonical SMILES for [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium is C#[N+][C@@]12CC[C@@H](C[C@@H](n3c(=O)c(C(=O)O)nc4ccccc43)C1)N2C1CCCCCCCCCC1.
What is the InChIKey of [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium?
The InChIKey is YJDICGKUEWHOFI-PFPZSTESSA-O. The full InChI is InChI=1S/C28H36N4O3/c1-29-28-17-16-21(32(28)20-12-8-6-4-2-3-5-7-9-13-20)18-22(19-28)31-24-15-11-10-14-23(24)30-25(26(31)33)27(34)35/h1,10-11,14-15,20-22H,2-9,12-13,16-19H2/p+1/t21-,22+,28+/m0/s1.
What are the key properties of [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium?
[(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium has a molecular weight of 477.63 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S)-3-(3-carboxy-2-oxoquinoxalin-1-yl)-8-cycloundecyl-8-azabicyclo[3.2.1]octan-1-yl]-methylidyneazanium is sourced from PubChem (CID 163481848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).