2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid

About 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid

2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 123946904) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name	2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid
PubChem CID	123946904
Molecular Formula	C30H39N5O5
Molecular Weight	549.67 g/mol
Exact Mass	549.30
IUPAC Name	2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid
SMILES	CNC(=O)C(=NOCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O
InChI	InChI=1S/C30H39N5O5/c1-31-29(38)27(33-40-17-26(36)37)28-30(39)35(25-11-3-2-10-24(25)32-28)23-15-20-8-5-9-21(16-23)34(20)22-13-18-6-4-7-19(12-18)14-22/h2-3,10-11,18-23H,4-9,12-17H2,1H3,(H,31,38)(H,36,37)
InChIKey	ATYBXBQFVSNFPO-UHFFFAOYSA-N
XLogP	3.47
TPSA	126.12 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid?

The IUPAC name of 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid (CID 123946904) is 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid.

What is the SMILES notation for 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid?

The canonical SMILES for 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid is CNC(=O)C(=NOCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid?

The InChIKey is ATYBXBQFVSNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-31-29(38)27(33-40-17-26(36)37)28-30(39)35(25-11-3-2-10-24(25)32-28)23-15-20-8-5-9-21(16-23)34(20)22-13-18-6-4-7-19(12-18)14-22/h2-3,10-11,18-23H,4-9,12-17H2,1H3,(H,31,38)(H,36,37).

What are the key properties of 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid?

2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 549.67 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-(methylamino)-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 123946904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).