(2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid

C28H36N4O5 — CID 90255493

IUPAC(2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
SMILESCO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C28H36N4O5/c1-36-30-26(28(34)35)25-27(33)32(24-9-5-4-8-23(24)29-25)20-13-21-15-37-16-22(14-20)31(21)19-11-17-6-2-3-7-18(10-17)12-19/h4-5,8-9,17-22H,2-3,6-7,10-16H2,1H3,(H,34,35)/b30-26-/t17?,18?,19?,20?,21-,22+
InChIKeyKGVNNFQRSKRRTH-GUUFXEDHSA-N
MW508.62 g/mol
LogP3.59
Rot. Bonds5

About (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid

(2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid (PubChem CID 90255493) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name(2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
PubChem CID90255493
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name(2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
SMILESCO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
InChIInChI=1S/C28H36N4O5/c1-36-30-26(28(34)35)25-27(33)32(24-9-5-4-8-23(24)29-25)20-13-21-15-37-16-22(14-20)31(21)19-11-17-6-2-3-7-18(10-17)12-19/h4-5,8-9,17-22H,2-3,6-7,10-16H2,1H3,(H,34,35)/b30-26-/t17?,18?,19?,20?,21-,22+
InChIKeyKGVNNFQRSKRRTH-GUUFXEDHSA-N
XLogP3.59
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
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 (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?
The IUPAC name of (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid (CID 90255493) is (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid.
What is the SMILES notation for (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?
The canonical SMILES for (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid is CO/N=C(\C(=O)O)c1nc2ccccc2n(C2C[C@H]3COC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O.
What is the InChIKey of (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?
The InChIKey is KGVNNFQRSKRRTH-GUUFXEDHSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-36-30-26(28(34)35)25-27(33)32(24-9-5-4-8-23(24)29-25)20-13-21-15-37-16-22(14-20)31(21)19-11-17-6-2-3-7-18(10-17)12-19/h4-5,8-9,17-22H,2-3,6-7,10-16H2,1H3,(H,34,35)/b30-26-/t17?,18?,19?,20?,21-,22+.
What are the key properties of (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid?
(2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid has a molecular weight of 508.62 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 90255493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).