(4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid

C35H51N5O4 — CID 144657753

IUPAC(4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid
SMILESCCC1CC(N2C3CCCC2CC(n2c(=O)c(/C(CCC(=O)O)=N/OCCN(C)C)nc4ccccc42)C3)CC2CC12CC
InChIInChI=1S/C35H51N5O4/c1-5-23-18-27(19-24-22-35(23,24)6-2)39-25-10-9-11-26(39)21-28(20-25)40-31-13-8-7-12-29(31)36-33(34(40)43)30(14-15-32(41)42)37-44-17-16-38(3)4/h7-8,12-13,23-28H,5-6,9-11,14-22H2,1-4H3,(H,41,42)/b37-30+
InChIKeyGFLAPDMTCRRITP-GGFUHWEBSA-N
MW605.82 g/mol
LogP5.71
Rot. Bonds12

About (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid

(4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid (PubChem CID 144657753) has the molecular formula C35H51N5O4 and a molecular weight of 605.82 g/mol. Its IUPAC name is (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid.

Molecular Properties

Compound Name(4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid
PubChem CID144657753
Molecular FormulaC35H51N5O4
Molecular Weight605.82 g/mol
Exact Mass605.39
IUPAC Name(4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid
SMILESCCC1CC(N2C3CCCC2CC(n2c(=O)c(/C(CCC(=O)O)=N/OCCN(C)C)nc4ccccc42)C3)CC2CC12CC
InChIInChI=1S/C35H51N5O4/c1-5-23-18-27(19-24-22-35(23,24)6-2)39-25-10-9-11-26(39)21-28(20-25)40-31-13-8-7-12-29(31)36-33(34(40)43)30(14-15-32(41)42)37-44-17-16-38(3)4/h7-8,12-13,23-28H,5-6,9-11,14-22H2,1-4H3,(H,41,42)/b37-30+
InChIKeyGFLAPDMTCRRITP-GGFUHWEBSA-N
XLogP5.71
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.82
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid?
The IUPAC name of (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid (CID 144657753) is (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid.
What is the SMILES notation for (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid?
The canonical SMILES for (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid is CCC1CC(N2C3CCCC2CC(n2c(=O)c(/C(CCC(=O)O)=N/OCCN(C)C)nc4ccccc42)C3)CC2CC12CC.
What is the InChIKey of (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid?
The InChIKey is GFLAPDMTCRRITP-GGFUHWEBSA-N. The full InChI is InChI=1S/C35H51N5O4/c1-5-23-18-27(19-24-22-35(23,24)6-2)39-25-10-9-11-26(39)21-28(20-25)40-31-13-8-7-12-29(31)36-33(34(40)43)30(14-15-32(41)42)37-44-17-16-38(3)4/h7-8,12-13,23-28H,5-6,9-11,14-22H2,1-4H3,(H,41,42)/b37-30+.
What are the key properties of (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid?
(4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid has a molecular weight of 605.82 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4-[9-(5,6-diethyl-3-bicyclo[4.1.0]heptanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-[2-(dimethylamino)ethoxyimino]butanoic acid is sourced from PubChem (CID 144657753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).