2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid

C33H32N4O4 — CID 144564322

IUPAC2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1c(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4c3ccccccccc3)c2=O)cccc1=O
InChIInChI=1S/C33H32N4O4/c38-30-19-11-18-29(35(30)22-31(39)40)32-33(41)37(28-17-9-8-16-27(28)34-32)26-20-24-14-10-15-25(21-26)36(24)23-12-6-4-2-1-3-5-7-13-23/h1-9,11-13,16-19,24-26H,10,14-15,20-22H2,(H,39,40)/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,12-6+,13-7-,23-12+,23-13+/t24-,25+,26?
InChIKeySTYHOZNNRPXJGO-SXADMQOMSA-N
MW548.64 g/mol
LogP5.20
Rot. Bonds5

About 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid

2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid (PubChem CID 144564322) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid
PubChem CID144564322
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Name2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid
SMILESO=C(O)Cn1c(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4c3ccccccccc3)c2=O)cccc1=O
InChIInChI=1S/C33H32N4O4/c38-30-19-11-18-29(35(30)22-31(39)40)32-33(41)37(28-17-9-8-16-27(28)34-32)26-20-24-14-10-15-25(21-26)36(24)23-12-6-4-2-1-3-5-7-13-23/h1-9,11-13,16-19,24-26H,10,14-15,20-22H2,(H,39,40)/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,12-6+,13-7-,23-12+,23-13+/t24-,25+,26?
InChIKeySTYHOZNNRPXJGO-SXADMQOMSA-N
XLogP5.20
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid (CID 144564322) is 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid is O=C(O)Cn1c(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4c3ccccccccc3)c2=O)cccc1=O.
What is the InChIKey of 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid?
The InChIKey is STYHOZNNRPXJGO-SXADMQOMSA-N. The full InChI is InChI=1S/C33H32N4O4/c38-30-19-11-18-29(35(30)22-31(39)40)32-33(41)37(28-17-9-8-16-27(28)34-32)26-20-24-14-10-15-25(21-26)36(24)23-12-6-4-2-1-3-5-7-13-23/h1-9,11-13,16-19,24-26H,10,14-15,20-22H2,(H,39,40)/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,12-6+,13-7-,23-12+,23-13+/t24-,25+,26?.
What are the key properties of 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid?
2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid has a molecular weight of 548.64 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-6-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 144564322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).