methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate

C29H40N4O3 — CID 147579952

IUPACmethyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2nc3ccccc3n(C3C[C@@H]4CCC3N4C3CCCCCCC3)c2=O)C1
InChIInChI=1S/C29H40N4O3/c1-36-27(34)17-20-15-16-31(19-20)28-29(35)33(24-12-8-7-11-23(24)30-28)26-18-22-13-14-25(26)32(22)21-9-5-3-2-4-6-10-21/h7-8,11-12,20-22,25-26H,2-6,9-10,13-19H2,1H3/t20?,22-,25?,26?/m0/s1
InChIKeyFWFGIOMLJITZGB-CNNHVKFMSA-N
MW492.66 g/mol
LogP4.68
Rot. Bonds5

About methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate

methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate (PubChem CID 147579952) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate
PubChem CID147579952
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Namemethyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2nc3ccccc3n(C3C[C@@H]4CCC3N4C3CCCCCCC3)c2=O)C1
InChIInChI=1S/C29H40N4O3/c1-36-27(34)17-20-15-16-31(19-20)28-29(35)33(24-12-8-7-11-23(24)30-28)26-18-22-13-14-25(26)32(22)21-9-5-3-2-4-6-10-21/h7-8,11-12,20-22,25-26H,2-6,9-10,13-19H2,1H3/t20?,22-,25?,26?/m0/s1
InChIKeyFWFGIOMLJITZGB-CNNHVKFMSA-N
XLogP4.68
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate (CID 147579952) is methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(c2nc3ccccc3n(C3C[C@@H]4CCC3N4C3CCCCCCC3)c2=O)C1.
What is the InChIKey of methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate?
The InChIKey is FWFGIOMLJITZGB-CNNHVKFMSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-36-27(34)17-20-15-16-31(19-20)28-29(35)33(24-12-8-7-11-23(24)30-28)26-18-22-13-14-25(26)32(22)21-9-5-3-2-4-6-10-21/h7-8,11-12,20-22,25-26H,2-6,9-10,13-19H2,1H3/t20?,22-,25?,26?/m0/s1.
What are the key properties of methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate?
methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate has a molecular weight of 492.66 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[(4S)-7-cyclooctyl-7-azabicyclo[2.2.1]heptan-2-yl]-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 147579952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).