(4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid

C30H35N5O5 — CID 90268170

IUPAC(4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
SMILESNC(=O)CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C30H35N5O5/c31-26(36)16-40-33-24(8-9-27(37)38)28-29(39)35(25-7-2-1-6-23(25)32-28)19-12-17-4-3-5-18(13-19)34(17)15-20-21-14-22(20)30(21)10-11-30/h1-2,6-7,15,17-19,21-22H,3-5,8-14,16H2,(H2,31,36)(H,37,38)/b20-15?,33-24+/t17-,18+,19?,21?,22?
InChIKeyMEZJHSZHWCRMOF-UEHNQIMWSA-N
MW545.64 g/mol
LogP3.34
Rot. Bonds9

About (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid

(4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid (PubChem CID 90268170) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid.

Molecular Properties

Compound Name(4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
PubChem CID90268170
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC Name(4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid
SMILESNC(=O)CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O
InChIInChI=1S/C30H35N5O5/c31-26(36)16-40-33-24(8-9-27(37)38)28-29(39)35(25-7-2-1-6-23(25)32-28)19-12-17-4-3-5-18(13-19)34(17)15-20-21-14-22(20)30(21)10-11-30/h1-2,6-7,15,17-19,21-22H,3-5,8-14,16H2,(H2,31,36)(H,37,38)/b20-15?,33-24+/t17-,18+,19?,21?,22?
InChIKeyMEZJHSZHWCRMOF-UEHNQIMWSA-N
XLogP3.34
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The IUPAC name of (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid (CID 90268170) is (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid.
What is the SMILES notation for (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The canonical SMILES for (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid is NC(=O)CO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C=C2C3CC2C32CC2)c1=O.
What is the InChIKey of (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
The InChIKey is MEZJHSZHWCRMOF-UEHNQIMWSA-N. The full InChI is InChI=1S/C30H35N5O5/c31-26(36)16-40-33-24(8-9-27(37)38)28-29(39)35(25-7-2-1-6-23(25)32-28)19-12-17-4-3-5-18(13-19)34(17)15-20-21-14-22(20)30(21)10-11-30/h1-2,6-7,15,17-19,21-22H,3-5,8-14,16H2,(H2,31,36)(H,37,38)/b20-15?,33-24+/t17-,18+,19?,21?,22?.
What are the key properties of (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid?
(4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid has a molecular weight of 545.64 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2-amino-2-oxoethoxy)imino-4-[3-oxo-4-[(1S,5R)-9-(spiro[bicyclo[1.1.1]pentane-4,1'-cyclopropane]-2-ylidenemethyl)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-yl]butanoic acid is sourced from PubChem (CID 90268170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).