(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid

C28H35N5O5 — CID 118329626

About (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid

(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid (PubChem CID 118329626) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid
• PubChem CID: 118329626
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid
• SMILES: NC(=O)CO/N=C(\C(=O)O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C28H35N5O5/c29-24(34)15-38-31-26(28(36)37)25-27(35)33(21-9-2-1-8-20(21)30-25)23-14-18-7-4-10-22(23)32(18)19-12-16-5-3-6-17(11-16)13-19/h1-2,8-9,16-19,22-23H,3-7,10-15H2,(H2,29,34)(H,36,37)/b31-26-/t16?,17?,18-,19?,22+,23+/m0/s1
• InChIKey: NAKOSWZDBYBNQB-SVVKHQEBSA-N
• XLogP: 2.82
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.82
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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid?

The IUPAC name of (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid (CID 118329626) is (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid.

What is the SMILES notation for (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid?

The canonical SMILES for (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid is NC(=O)CO/N=C(\C(=O)O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid?

The InChIKey is NAKOSWZDBYBNQB-SVVKHQEBSA-N. The full InChI is InChI=1S/C28H35N5O5/c29-24(34)15-38-31-26(28(36)37)25-27(35)33(21-9-2-1-8-20(21)30-25)23-14-18-7-4-10-22(23)32(18)19-12-16-5-3-6-17(11-16)13-19/h1-2,8-9,16-19,22-23H,3-7,10-15H2,(H2,29,34)(H,36,37)/b31-26-/t16?,17?,18-,19?,22+,23+/m0/s1.

What are the key properties of (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid?

(2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid has a molecular weight of 521.62 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(2-amino-2-oxoethoxy)imino-2-[4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetic acid is sourced from PubChem (CID 118329626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).