methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate

C28H38N4O4 — CID 66819187

IUPACmethyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C28H38N4O4/c1-18(28(35)36-2)29-26(33)25-27(34)32(24-13-9-8-12-23(24)30-25)22-16-20-14-15-21(17-22)31(20)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-22H,3-7,10-11,14-17H2,1-2H3,(H,29,33)
InChIKeyLBILGQYWNMQPGC-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate

methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate (PubChem CID 66819187) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate
PubChem CID66819187
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Namemethyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C28H38N4O4/c1-18(28(35)36-2)29-26(33)25-27(34)32(24-13-9-8-12-23(24)30-25)22-16-20-14-15-21(17-22)31(20)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-22H,3-7,10-11,14-17H2,1-2H3,(H,29,33)
InChIKeyLBILGQYWNMQPGC-UHFFFAOYSA-N
XLogP3.97
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate (CID 66819187) is methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)c1nc2ccccc2n(C2CC3CCC(C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate?
The InChIKey is LBILGQYWNMQPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-18(28(35)36-2)29-26(33)25-27(34)32(24-13-9-8-12-23(24)30-25)22-16-20-14-15-21(17-22)31(20)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-22H,3-7,10-11,14-17H2,1-2H3,(H,29,33).
What are the key properties of methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate?
methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate has a molecular weight of 494.64 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate is sourced from PubChem (CID 66819187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).